(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate

• ChemBase ID: 210678
• Molecular Formular: C30H26O5
• Molecular Mass: 466.52444
• Monoisotopic Mass: 466.17802393
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1ccc(C(C)(C)C)cc1)cc2
• Canonical SMILES: CC1Oc2ccccc2C=C1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C30H26O5/c1-18-21(15-20-7-5-6-8-25(20)33-18)16-27-28(31)24-14-13-23(17-26(24)35-27)34-29(32)19-9-11-22(12-10-19)30(2,3)4/h5-18H,1-4H3/b27-16-
• InChIKey: JKXXVGNXEGWIBZ-YUMHPJSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate
• IUPAC Traditional name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl 4-tert-butylbenzoate

Database IDs

• PubChem SID: 164266588
• PubChem CID: 16403432

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.6760526
• LogD (pH = 7.4): 6.6760526
• Log P: 6.6760526
• Molar Refractivity: 136.5111 cm^3
• Polarizability: 51.78572 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds