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

C33H34N2O9 — CID 175398756

IUPAC3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCn3cnc4ccc(C)cc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C33H34N2O9/c1-19-9-10-23-22(13-19)33(37)35(18-34-23)11-7-8-12-43-32-29(36)28-24(39-3)16-21(38-2)17-25(28)44-30(32)20-14-26(40-4)31(42-6)27(15-20)41-5/h9-10,13-18H,7-8,11-12H2,1-6H3
InChIKeyFOTZLYVPDYGAHM-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]-6-methylquinazolin-4-one

3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one (PubChem CID 175398756) 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]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one
PubChem CID175398756
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]-6-methylquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCn3cnc4ccc(C)cc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C33H34N2O9/c1-19-9-10-23-22(13-19)33(37)35(18-34-23)11-7-8-12-43-32-29(36)28-24(39-3)16-21(38-2)17-25(28)44-30(32)20-14-26(40-4)31(42-6)27(15-20)41-5/h9-10,13-18H,7-8,11-12H2,1-6H3
InChIKeyFOTZLYVPDYGAHM-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]-6-methylquinazolin-4-one?
The IUPAC name of 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one (CID 175398756) is 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 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one?
The canonical SMILES for 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(OCCCCn3cnc4ccc(C)cc4c3=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]-6-methylquinazolin-4-one?
The InChIKey is FOTZLYVPDYGAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O9/c1-19-9-10-23-22(13-19)33(37)35(18-34-23)11-7-8-12-43-32-29(36)28-24(39-3)16-21(38-2)17-25(28)44-30(32)20-14-26(40-4)31(42-6)27(15-20)41-5/h9-10,13-18H,7-8,11-12H2,1-6H3.
What are the key properties of 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-6-methylquinazolin-4-one?
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 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]-6-methylquinazolin-4-one is sourced from PubChem (CID 175398756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).