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

C33H34N2O9 — CID 175398754

IUPAC3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-8-methylquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCn3cnc4c(C)cccc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C33H34N2O9/c1-19-10-9-11-22-28(19)34-18-35(33(22)37)12-7-8-13-43-32-29(36)27-23(39-3)16-21(38-2)17-24(27)44-30(32)20-14-25(40-4)31(42-6)26(15-20)41-5/h9-11,14-18H,7-8,12-13H2,1-6H3
InChIKeyNYWZMWTZJVRUPE-UHFFFAOYSA-N
MW602.64 g/mol
LogP5.38
Rot. Bonds12

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

3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-8-methylquinazolin-4-one (PubChem CID 175398754) has the molecular formula C33H34N2O9 and a molecular weight of 602.64 g/mol. Its IUPAC name is 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-8-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-8-methylquinazolin-4-one
PubChem CID175398754
Molecular FormulaC33H34N2O9
Molecular Weight602.64 g/mol
Exact Mass602.23
IUPAC Name3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-8-methylquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCn3cnc4c(C)cccc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C33H34N2O9/c1-19-10-9-11-22-28(19)34-18-35(33(22)37)12-7-8-13-43-32-29(36)27-23(39-3)16-21(38-2)17-24(27)44-30(32)20-14-25(40-4)31(42-6)26(15-20)41-5/h9-11,14-18H,7-8,12-13H2,1-6H3
InChIKeyNYWZMWTZJVRUPE-UHFFFAOYSA-N
XLogP5.38
TPSA120.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 55.38
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]-8-methylquinazolin-4-one?
The IUPAC name of 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-8-methylquinazolin-4-one (CID 175398754) is 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-8-methylquinazolin-4-one.
What is the SMILES notation for 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-8-methylquinazolin-4-one?
The canonical SMILES for 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-8-methylquinazolin-4-one is COc1cc(OC)c2c(=O)c(OCCCCn3cnc4c(C)cccc4c3=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]-8-methylquinazolin-4-one?
The InChIKey is NYWZMWTZJVRUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O9/c1-19-10-9-11-22-28(19)34-18-35(33(22)37)12-7-8-13-43-32-29(36)27-23(39-3)16-21(38-2)17-24(27)44-30(32)20-14-25(40-4)31(42-6)26(15-20)41-5/h9-11,14-18H,7-8,12-13H2,1-6H3.
What are the key properties of 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-8-methylquinazolin-4-one?
3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-8-methylquinazolin-4-one has a molecular weight of 602.64 g/mol, XLogP of 5.38, 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]-8-methylquinazolin-4-one is sourced from PubChem (CID 175398754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).