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

C23H16BrIN2O2 — CID 6238654

IUPAC3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H16BrIN2O2/c1-29-19-10-2-15(3-11-19)4-13-22-26-21-12-7-17(25)14-20(21)23(28)27(22)18-8-5-16(24)6-9-18/h2-14H,1H3/b13-4+
InChIKeyCPWSRHCXVVSURO-YIXHJXPBSA-N
MW559.20 g/mol
LogP5.93
Rot. Bonds4

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

3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one (PubChem CID 6238654) has the molecular formula C23H16BrIN2O2 and a molecular weight of 559.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
PubChem CID6238654
Molecular FormulaC23H16BrIN2O2
Molecular Weight559.20 g/mol
Exact Mass557.94
IUPAC Name3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
SMILESCOc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H16BrIN2O2/c1-29-19-10-2-15(3-11-19)4-13-22-26-21-12-7-17(25)14-20(21)23(28)27(22)18-8-5-16(24)6-9-18/h2-14H,1H3/b13-4+
InChIKeyCPWSRHCXVVSURO-YIXHJXPBSA-N
XLogP5.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.20
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
CID 3369686
3-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4872603
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569
2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one
CID 6238237
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 6184102
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 4271756
6-iodo-3-(3-methoxyphenyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-one
CID 2940202
3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 135514065
6-iodo-2-[(4-methoxyphenyl)iminomethyl]-3-phenylquinazolin-4-one
CID 46855601
3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one
CID 5091520
3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one (CID 6238654) is 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one is COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one?
The InChIKey is CPWSRHCXVVSURO-YIXHJXPBSA-N. The full InChI is InChI=1S/C23H16BrIN2O2/c1-29-19-10-2-15(3-11-19)4-13-22-26-21-12-7-17(25)14-20(21)23(28)27(22)18-8-5-16(24)6-9-18/h2-14H,1H3/b13-4+.
What are the key properties of 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one?
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one has a molecular weight of 559.20 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 6238654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).