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

C31H29FN2O9 — CID 175398765

IUPAC3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-7-fluoroquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCn3cnc4cc(F)ccc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H29FN2O9/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
InChIKeyKFCGBJGXIOERIX-UHFFFAOYSA-N
MW592.58 g/mol
LogP4.82
Rot. Bonds11

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

3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-7-fluoroquinazolin-4-one (PubChem CID 175398765) has the molecular formula C31H29FN2O9 and a molecular weight of 592.58 g/mol. Its IUPAC name is 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-7-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-7-fluoroquinazolin-4-one
PubChem CID175398765
Molecular FormulaC31H29FN2O9
Molecular Weight592.58 g/mol
Exact Mass592.19
IUPAC Name3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-7-fluoroquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCn3cnc4cc(F)ccc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C31H29FN2O9/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
InChIKeyKFCGBJGXIOERIX-UHFFFAOYSA-N
XLogP4.82
TPSA120.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 54.82
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]-7-fluoroquinazolin-4-one?
The IUPAC name of 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-7-fluoroquinazolin-4-one (CID 175398765) is 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-7-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-7-fluoroquinazolin-4-one?
The canonical SMILES for 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-7-fluoroquinazolin-4-one is COc1cc(OC)c2c(=O)c(OCCCn3cnc4cc(F)ccc4c3=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]-7-fluoroquinazolin-4-one?
The InChIKey is KFCGBJGXIOERIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O9/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 3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-7-fluoroquinazolin-4-one?
3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-7-fluoroquinazolin-4-one has a molecular weight of 592.58 g/mol, XLogP of 4.82, 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]-7-fluoroquinazolin-4-one is sourced from PubChem (CID 175398765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).