2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

• ChemBase ID: 74624
• Molecular Formular: C18H17ClN2O2
• Molecular Mass: 328.79278
• Monoisotopic Mass: 328.09785547
• SMILES: O1C(=C(C(C2=C1CC(CC2=O)(C)C)c1ccc(cc1)Cl)C#N)N
• Canonical SMILES: N#CC1=C(N)OC2=C(C1c1ccc(cc1)Cl)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C18H17ClN2O2/c1-18(2)7-13(22)16-14(8-18)23-17(21)12(9-20)15(16)10-3-5-11(19)6-4-10/h3-6,15H,7-8,21H2,1-2H3
• InChIKey: WDYBCSVEZBEZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
• Synonyms: 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-2H-chromene-3-carbonitrile

Database IDs

• MDL Number: MFCD00245342
• PubChem SID: 162039543
• PubChem CID: 2737747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.063042
• LogD (pH = 7.4): 3.0631588
• Log P: 3.0631602
• Molar Refractivity: 99.8444 cm^3
• Polarizability: 34.10117 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true