3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one

C27H27FN2O2 — CID 46083535

IUPAC3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one
SMILESCCCCCCOc1ccccc1-c1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C27H27FN2O2/c1-2-3-4-9-18-32-25-13-8-6-11-23(25)26-29-24-12-7-5-10-22(24)27(31)30(26)19-20-14-16-21(28)17-15-20/h5-8,10-17H,2-4,9,18-19H2,1H3
InChIKeyYRKBVCFYOSDYFC-UHFFFAOYSA-N
MW430.52 g/mol
LogP6.21
Rot. Bonds9

About 3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one

3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one (PubChem CID 46083535) has the molecular formula C27H27FN2O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one
PubChem CID46083535
Molecular FormulaC27H27FN2O2
Molecular Weight430.52 g/mol
Exact Mass430.21
IUPAC Name3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one
SMILESCCCCCCOc1ccccc1-c1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C27H27FN2O2/c1-2-3-4-9-18-32-25-13-8-6-11-23(25)26-29-24-12-7-5-10-22(24)27(31)30(26)19-20-14-16-21(28)17-15-20/h5-8,10-17H,2-4,9,18-19H2,1H3
InChIKeyYRKBVCFYOSDYFC-UHFFFAOYSA-N
XLogP6.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one (CID 46083535) is 3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one is CCCCCCOc1ccccc1-c1nc2ccccc2c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one?
The InChIKey is YRKBVCFYOSDYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O2/c1-2-3-4-9-18-32-25-13-8-6-11-23(25)26-29-24-12-7-5-10-22(24)27(31)30(26)19-20-14-16-21(28)17-15-20/h5-8,10-17H,2-4,9,18-19H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one?
3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one has a molecular weight of 430.52 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 46083535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).