2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one

C22H13BrClIN2O — CID 3369686

IUPAC2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(C=Cc2ccc(Br)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H13BrClIN2O/c23-15-4-1-14(2-5-15)3-12-21-26-20-11-8-17(25)13-19(20)22(28)27(21)18-9-6-16(24)7-10-18/h1-13H
InChIKeyPENHEODOXUIYQI-UHFFFAOYSA-N
MW563.62 g/mol
LogP6.58
Rot. Bonds3

About 2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one

2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one (PubChem CID 3369686) has the molecular formula C22H13BrClIN2O and a molecular weight of 563.62 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
PubChem CID3369686
Molecular FormulaC22H13BrClIN2O
Molecular Weight563.62 g/mol
Exact Mass561.89
IUPAC Name2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(C=Cc2ccc(Br)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H13BrClIN2O/c23-15-4-1-14(2-5-15)3-12-21-26-20-11-8-17(25)13-19(20)22(28)27(21)18-9-6-16(24)7-10-18/h1-13H
InChIKeyPENHEODOXUIYQI-UHFFFAOYSA-N
XLogP6.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 56.58
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-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4872603
3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 135514065
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238654
3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one
CID 5091520
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
3-(4-bromophenyl)-2-chloro-6-iodoquinazolin-4-one
CID 67982198
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 46901723
2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
CID 135658488
6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3392791
3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one
CID 4917714
2-[(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
CID 4258957

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one?
The IUPAC name of 2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one (CID 3369686) is 2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one?
The canonical SMILES for 2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one is O=c1c2cc(I)ccc2nc(C=Cc2ccc(Br)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one?
The InChIKey is PENHEODOXUIYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClIN2O/c23-15-4-1-14(2-5-15)3-12-21-26-20-11-8-17(25)13-19(20)22(28)27(21)18-9-6-16(24)7-10-18/h1-13H.
What are the key properties of 2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one?
2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one has a molecular weight of 563.62 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one is sourced from PubChem (CID 3369686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).