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

C32H31FN2O9 — CID 175398752

IUPAC3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7-fluoroquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCn3cnc4cc(F)ccc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H31FN2O9/c1-38-20-15-23(39-2)27-24(16-20)44-29(18-12-25(40-3)30(42-5)26(13-18)41-4)31(28(27)36)43-11-7-6-10-35-17-34-22-14-19(33)8-9-21(22)32(35)37/h8-9,12-17H,6-7,10-11H2,1-5H3
InChIKeyLIKBJTHCXQBSIL-UHFFFAOYSA-N
MW606.60 g/mol
LogP5.21
Rot. Bonds12

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

3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7-fluoroquinazolin-4-one (PubChem CID 175398752) has the molecular formula C32H31FN2O9 and a molecular weight of 606.60 g/mol. Its IUPAC name is 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7-fluoroquinazolin-4-one
PubChem CID175398752
Molecular FormulaC32H31FN2O9
Molecular Weight606.60 g/mol
Exact Mass606.20
IUPAC Name3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7-fluoroquinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCCn3cnc4cc(F)ccc4c3=O)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C32H31FN2O9/c1-38-20-15-23(39-2)27-24(16-20)44-29(18-12-25(40-3)30(42-5)26(13-18)41-4)31(28(27)36)43-11-7-6-10-35-17-34-22-14-19(33)8-9-21(22)32(35)37/h8-9,12-17H,6-7,10-11H2,1-5H3
InChIKeyLIKBJTHCXQBSIL-UHFFFAOYSA-N
XLogP5.21
TPSA120.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.60
LogP ≤ 55.21
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-fluoroquinazolin-4-one?
The IUPAC name of 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7-fluoroquinazolin-4-one (CID 175398752) is 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7-fluoroquinazolin-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-fluoroquinazolin-4-one?
The canonical SMILES for 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7-fluoroquinazolin-4-one is COc1cc(OC)c2c(=O)c(OCCCCn3cnc4cc(F)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-fluoroquinazolin-4-one?
The InChIKey is LIKBJTHCXQBSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O9/c1-38-20-15-23(39-2)27-24(16-20)44-29(18-12-25(40-3)30(42-5)26(13-18)41-4)31(28(27)36)43-11-7-6-10-35-17-34-22-14-19(33)8-9-21(22)32(35)37/h8-9,12-17H,6-7,10-11H2,1-5H3.
What are the key properties of 3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7-fluoroquinazolin-4-one?
3-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl]-7-fluoroquinazolin-4-one has a molecular weight of 606.60 g/mol, XLogP of 5.21, 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-fluoroquinazolin-4-one is sourced from PubChem (CID 175398752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).