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

C32H32N2O9 — CID 175398753

IUPAC3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCn3cnc4ccc(C)cc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H32N2O9/c1-18-8-9-22-21(12-18)32(36)34(17-33-22)10-7-11-42-31-28(35)27-23(38-3)15-20(37-2)16-24(27)43-29(31)19-13-25(39-4)30(41-6)26(14-19)40-5/h8-9,12-17H,7,10-11H2,1-6H3
InChIKeyQLRRMJGFALOOLL-UHFFFAOYSA-N
MW588.61 g/mol
LogP4.99
Rot. Bonds11

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

3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one (PubChem CID 175398753) has the molecular formula C32H32N2O9 and a molecular weight of 588.61 g/mol. Its IUPAC name is 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one
PubChem CID175398753
Molecular FormulaC32H32N2O9
Molecular Weight588.61 g/mol
Exact Mass588.21
IUPAC Name3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCn3cnc4ccc(C)cc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H32N2O9/c1-18-8-9-22-21(12-18)32(36)34(17-33-22)10-7-11-42-31-28(35)27-23(38-3)15-20(37-2)16-24(27)43-29(31)19-13-25(39-4)30(41-6)26(14-19)40-5/h8-9,12-17H,7,10-11H2,1-6H3
InChIKeyQLRRMJGFALOOLL-UHFFFAOYSA-N
XLogP4.99
TPSA120.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 54.99
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-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one?
The IUPAC name of 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one (CID 175398753) is 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one is COc1cc(OC)c2c(=O)c(OCCCn3cnc4ccc(C)cc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one?
The InChIKey is QLRRMJGFALOOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O9/c1-18-8-9-22-21(12-18)32(36)34(17-33-22)10-7-11-42-31-28(35)27-23(38-3)15-20(37-2)16-24(27)43-29(31)19-13-25(39-4)30(41-6)26(14-19)40-5/h8-9,12-17H,7,10-11H2,1-6H3.
What are the key properties of 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one?
3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one has a molecular weight of 588.61 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 175398753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).