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

C34H36N2O9 — CID 175181175

IUPAC3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCn3cnc4c(C)c(C)ccc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C34H36N2O9/c1-19-10-11-23-29(20(19)2)35-18-36(34(23)38)12-8-9-13-44-33-30(37)28-24(40-4)16-22(39-3)17-25(28)45-31(33)21-14-26(41-5)32(43-7)27(15-21)42-6/h10-11,14-18H,8-9,12-13H2,1-7H3
InChIKeyGJXXTWIAXYHOST-UHFFFAOYSA-N
MW616.67 g/mol
LogP5.69
Rot. Bonds12

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

3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one (PubChem CID 175181175) has the molecular formula C34H36N2O9 and a molecular weight of 616.67 g/mol. Its IUPAC name is 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one
PubChem CID175181175
Molecular FormulaC34H36N2O9
Molecular Weight616.67 g/mol
Exact Mass616.24
IUPAC Name3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCn3cnc4c(C)c(C)ccc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C34H36N2O9/c1-19-10-11-23-29(20(19)2)35-18-36(34(23)38)12-8-9-13-44-33-30(37)28-24(40-4)16-22(39-3)17-25(28)45-31(33)21-14-26(41-5)32(43-7)27(15-21)42-6/h10-11,14-18H,8-9,12-13H2,1-7H3
InChIKeyGJXXTWIAXYHOST-UHFFFAOYSA-N
XLogP5.69
TPSA120.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 55.69
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 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one?
The IUPAC name of 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one (CID 175181175) is 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one.
What is the SMILES notation for 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one?
The canonical SMILES for 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one is COc1cc(OC)c2c(=O)c(OCCCCn3cnc4c(C)c(C)ccc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one?
The InChIKey is GJXXTWIAXYHOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O9/c1-19-10-11-23-29(20(19)2)35-18-36(34(23)38)12-8-9-13-44-33-30(37)28-24(40-4)16-22(39-3)17-25(28)45-31(33)21-14-26(41-5)32(43-7)27(15-21)42-6/h10-11,14-18H,8-9,12-13H2,1-7H3.
What are the key properties of 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one?
3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one has a molecular weight of 616.67 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7,8-dimethylquinazolin-4-one is sourced from PubChem (CID 175181175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).