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

C31H29ClN2O9 — CID 175398759

IUPAC7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCn3cnc4cc(Cl)ccc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H29ClN2O9/c1-37-19-14-22(38-2)26-23(15-19)43-28(17-11-24(39-3)29(41-5)25(12-17)40-4)30(27(26)35)42-10-6-9-34-16-33-21-13-18(32)7-8-20(21)31(34)36/h7-8,11-16H,6,9-10H2,1-5H3
InChIKeyXAFJSXXOJFLEQQ-UHFFFAOYSA-N
MW609.03 g/mol
LogP5.34
Rot. Bonds11

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

7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one (PubChem CID 175398759) has the molecular formula C31H29ClN2O9 and a molecular weight of 609.03 g/mol. Its IUPAC name is 7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one
PubChem CID175398759
Molecular FormulaC31H29ClN2O9
Molecular Weight609.03 g/mol
Exact Mass608.16
IUPAC Name7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCn3cnc4cc(Cl)ccc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H29ClN2O9/c1-37-19-14-22(38-2)26-23(15-19)43-28(17-11-24(39-3)29(41-5)25(12-17)40-4)30(27(26)35)42-10-6-9-34-16-33-21-13-18(32)7-8-20(21)31(34)36/h7-8,11-16H,6,9-10H2,1-5H3
InChIKeyXAFJSXXOJFLEQQ-UHFFFAOYSA-N
XLogP5.34
TPSA120.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.03
LogP ≤ 55.34
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 7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one (CID 175398759) is 7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one is COc1cc(OC)c2c(=O)c(OCCCn3cnc4cc(Cl)ccc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one?
The InChIKey is XAFJSXXOJFLEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O9/c1-37-19-14-22(38-2)26-23(15-19)43-28(17-11-24(39-3)29(41-5)25(12-17)40-4)30(27(26)35)42-10-6-9-34-16-33-21-13-18(32)7-8-20(21)31(34)36/h7-8,11-16H,6,9-10H2,1-5H3.
What are the key properties of 7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one?
7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one has a molecular weight of 609.03 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]quinazolin-4-one is sourced from PubChem (CID 175398759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).