6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 205370
• Molecular Formular: C23H24ClNO5
• Molecular Mass: 429.89336
• Monoisotopic Mass: 429.13430055
• SMILES: c12c3c(c(c(c(=O)o3)C)C)cc(c1OCN(C2)CCc1cc(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1cc(CCN2COc3c(C2)c2oc(=O)c(c(c2cc3Cl)C)C)ccc1OC
• InChI: InChI=1S/C23H24ClNO5/c1-13-14(2)23(26)30-21-16(13)10-18(24)22-17(21)11-25(12-29-22)8-7-15-5-6-19(27-3)20(9-15)28-4/h5-6,9-10H,7-8,11-12H2,1-4H3
• InChIKey: GYSWZZSICMINJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164261280
• PubChem CID: 1772885

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.454082
• LogD (pH = 7.4): 4.501799
• Log P: 4.502443
• Molar Refractivity: 115.1329 cm^3
• Polarizability: 44.671547 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds