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

C33H33ClN2O9 — CID 175185760

IUPAC8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCn3cnc4c(Cl)cc(C)cc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C33H33ClN2O9/c1-18-11-21-28(22(34)12-18)35-17-36(33(21)38)9-7-8-10-44-32-29(37)27-23(40-3)15-20(39-2)16-24(27)45-30(32)19-13-25(41-4)31(43-6)26(14-19)42-5/h11-17H,7-10H2,1-6H3
InChIKeyWJQRSEVSXDCOIN-UHFFFAOYSA-N
MW637.09 g/mol
LogP6.03
Rot. Bonds12

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

8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one (PubChem CID 175185760) has the molecular formula C33H33ClN2O9 and a molecular weight of 637.09 g/mol. Its IUPAC name is 8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one
PubChem CID175185760
Molecular FormulaC33H33ClN2O9
Molecular Weight637.09 g/mol
Exact Mass636.19
IUPAC Name8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCn3cnc4c(Cl)cc(C)cc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C33H33ClN2O9/c1-18-11-21-28(22(34)12-18)35-17-36(33(21)38)9-7-8-10-44-32-29(37)27-23(40-3)15-20(39-2)16-24(27)45-30(32)19-13-25(41-4)31(43-6)26(14-19)42-5/h11-17H,7-10H2,1-6H3
InChIKeyWJQRSEVSXDCOIN-UHFFFAOYSA-N
XLogP6.03
TPSA120.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 56.03
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-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one?
The IUPAC name of 8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one (CID 175185760) is 8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one?
The canonical SMILES for 8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one is COc1cc(OC)c2c(=O)c(OCCCCn3cnc4c(Cl)cc(C)cc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one?
The InChIKey is WJQRSEVSXDCOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN2O9/c1-18-11-21-28(22(34)12-18)35-17-36(33(21)38)9-7-8-10-44-32-29(37)27-23(40-3)15-20(39-2)16-24(27)45-30(32)19-13-25(41-4)31(43-6)26(14-19)42-5/h11-17H,7-10H2,1-6H3.
What are the key properties of 8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one?
8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one has a molecular weight of 637.09 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 175185760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).