8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one

C32H31ClN2O9 — CID 175184415

IUPAC8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCn3cnc4c(Cl)cc(C)cc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H31ClN2O9/c1-17-10-20-27(21(33)11-17)34-16-35(32(20)37)8-7-9-43-31-28(36)26-22(39-3)14-19(38-2)15-23(26)44-29(31)18-12-24(40-4)30(42-6)25(13-18)41-5/h10-16H,7-9H2,1-6H3
InChIKeyXLYVVHJIXCBBNF-UHFFFAOYSA-N
MW623.06 g/mol
LogP5.64
Rot. Bonds11

About 8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one

8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one (PubChem CID 175184415) has the molecular formula C32H31ClN2O9 and a molecular weight of 623.06 g/mol. Its IUPAC name is 8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one
PubChem CID175184415
Molecular FormulaC32H31ClN2O9
Molecular Weight623.06 g/mol
Exact Mass622.17
IUPAC Name8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCn3cnc4c(Cl)cc(C)cc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H31ClN2O9/c1-17-10-20-27(21(33)11-17)34-16-35(32(20)37)8-7-9-43-31-28(36)26-22(39-3)14-19(38-2)15-23(26)44-29(31)18-12-24(40-4)30(42-6)25(13-18)41-5/h10-16H,7-9H2,1-6H3
InChIKeyXLYVVHJIXCBBNF-UHFFFAOYSA-N
XLogP5.64
TPSA120.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one?
The IUPAC name of 8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one (CID 175184415) is 8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one?
The canonical SMILES for 8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one is COc1cc(OC)c2c(=O)c(OCCCn3cnc4c(Cl)cc(C)cc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one?
The InChIKey is XLYVVHJIXCBBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN2O9/c1-17-10-20-27(21(33)11-17)34-16-35(32(20)37)8-7-9-43-31-28(36)26-22(39-3)14-19(38-2)15-23(26)44-29(31)18-12-24(40-4)30(42-6)25(13-18)41-5/h10-16H,7-9H2,1-6H3.
What are the key properties of 8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one?
8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one has a molecular weight of 623.06 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 175184415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).