3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one

C23H16BrIN2O — CID 6184102

IUPAC3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
SMILESCc1cccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C23H16BrIN2O/c1-15-3-2-4-16(13-15)5-12-22-26-21-11-8-18(25)14-20(21)23(28)27(22)19-9-6-17(24)7-10-19/h2-14H,1H3/b12-5+
InChIKeyRLXQZHBUPRFIFH-LFYBBSHMSA-N
MW543.20 g/mol
LogP6.23
Rot. Bonds3

About 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one

3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one (PubChem CID 6184102) has the molecular formula C23H16BrIN2O and a molecular weight of 543.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
PubChem CID6184102
Molecular FormulaC23H16BrIN2O
Molecular Weight543.20 g/mol
Exact Mass541.95
IUPAC Name3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
SMILESCc1cccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C23H16BrIN2O/c1-15-3-2-4-16(13-15)5-12-22-26-21-11-8-18(25)14-20(21)23(28)27(22)19-9-6-17(24)7-10-19/h2-14H,1H3/b12-5+
InChIKeyRLXQZHBUPRFIFH-LFYBBSHMSA-N
XLogP6.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.20
LogP ≤ 56.23
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 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one (CID 6184102) is 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one is Cc1cccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Br)cc2)c1.
What is the InChIKey of 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one?
The InChIKey is RLXQZHBUPRFIFH-LFYBBSHMSA-N. The full InChI is InChI=1S/C23H16BrIN2O/c1-15-3-2-4-16(13-15)5-12-22-26-21-11-8-18(25)14-20(21)23(28)27(22)19-9-6-17(24)7-10-19/h2-14H,1H3/b12-5+.
What are the key properties of 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one?
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one has a molecular weight of 543.20 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 6184102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).