3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one

C23H16FIN2O — CID 3274004

IUPAC3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(C=Cc2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C23H16FIN2O/c24-18-9-6-16(7-10-18)8-13-22-26-21-12-11-19(25)14-20(21)23(28)27(22)15-17-4-2-1-3-5-17/h1-14H,15H2
InChIKeyDWWBERUGFYMERY-UHFFFAOYSA-N
MW482.30 g/mol
LogP5.36
Rot. Bonds4

About 3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one

3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one (PubChem CID 3274004) has the molecular formula C23H16FIN2O and a molecular weight of 482.30 g/mol. Its IUPAC name is 3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
PubChem CID3274004
Molecular FormulaC23H16FIN2O
Molecular Weight482.30 g/mol
Exact Mass482.03
IUPAC Name3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(C=Cc2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C23H16FIN2O/c24-18-9-6-16(7-10-18)8-13-22-26-21-12-11-19(25)14-20(21)23(28)27(22)15-17-4-2-1-3-5-17/h1-14H,15H2
InChIKeyDWWBERUGFYMERY-UHFFFAOYSA-N
XLogP5.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.30
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[(Z)-2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 92919296
3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one
CID 3313252
2-[2-(4-fluorophenyl)ethenyl]-6-iodo-3-naphthalen-1-ylquinazolin-4-one
CID 5209750
3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 3568539
3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one
CID 5471980
3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one
CID 53245550
2-[2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 71833929
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
1-[(4-fluorophenyl)methyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 5293113
3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2965088
3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 135408354
3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 135514065

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one?
The IUPAC name of 3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one (CID 3274004) is 3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one is O=c1c2cc(I)ccc2nc(C=Cc2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one?
The InChIKey is DWWBERUGFYMERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FIN2O/c24-18-9-6-16(7-10-18)8-13-22-26-21-12-11-19(25)14-20(21)23(28)27(22)15-17-4-2-1-3-5-17/h1-14H,15H2.
What are the key properties of 3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one?
3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one has a molecular weight of 482.30 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one is sourced from PubChem (CID 3274004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).