2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one

C23H16FIN2O — CID 86771450

IUPAC2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one
SMILESCc1cc(I)ccc1-n1c(/C=C/c2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H16FIN2O/c1-15-13-18(25)10-11-21(15)27-22(12-9-16-5-4-6-17(24)14-16)26-20-8-3-2-7-19(20)23(27)28/h2-14H,1H3/b12-9+
InChIKeyLRXAEOHWEORQMD-FMIVXFBMSA-N
MW482.30 g/mol
LogP5.61
Rot. Bonds3

About 2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one

2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one (PubChem CID 86771450) has the molecular formula C23H16FIN2O and a molecular weight of 482.30 g/mol. Its IUPAC name is 2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one
PubChem CID86771450
Molecular FormulaC23H16FIN2O
Molecular Weight482.30 g/mol
Exact Mass482.03
IUPAC Name2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one
SMILESCc1cc(I)ccc1-n1c(/C=C/c2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H16FIN2O/c1-15-13-18(25)10-11-21(15)27-22(12-9-16-5-4-6-17(24)14-16)26-20-8-3-2-7-19(20)23(27)28/h2-14H,1H3/b12-9+
InChIKeyLRXAEOHWEORQMD-FMIVXFBMSA-N
XLogP5.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.30
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one (CID 86771450) is 2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one is Cc1cc(I)ccc1-n1c(/C=C/c2cccc(F)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one?
The InChIKey is LRXAEOHWEORQMD-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H16FIN2O/c1-15-13-18(25)10-11-21(15)27-22(12-9-16-5-4-6-17(24)14-16)26-20-8-3-2-7-19(20)23(27)28/h2-14H,1H3/b12-9+.
What are the key properties of 2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one?
2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one has a molecular weight of 482.30 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 86771450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).