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

C22H14ClIN2O2 — CID 135514065

IUPAC3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(/C=C/c2ccc(O)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClIN2O2/c23-15-4-7-17(8-5-15)26-21(12-3-14-1-9-18(27)10-2-14)25-20-11-6-16(24)13-19(20)22(26)28/h1-13,27H/b12-3+
InChIKeyNPFJRCDQIJJVCQ-KGVSQERTSA-N
MW500.72 g/mol
LogP5.52
Rot. Bonds3

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

3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one (PubChem CID 135514065) has the molecular formula C22H14ClIN2O2 and a molecular weight of 500.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
PubChem CID135514065
Molecular FormulaC22H14ClIN2O2
Molecular Weight500.72 g/mol
Exact Mass499.98
IUPAC Name3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(/C=C/c2ccc(O)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClIN2O2/c23-15-4-7-17(8-5-15)26-21(12-3-14-1-9-18(27)10-2-14)25-20-11-6-16(24)13-19(20)22(26)28/h1-13,27H/b12-3+
InChIKeyNPFJRCDQIJJVCQ-KGVSQERTSA-N
XLogP5.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
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
3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one
CID 5091520
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 46901723
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238654
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
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569
3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 6238098
6-iodo-3-(3-methylphenyl)-2-[2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 3837973
2-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(4-hydroxyphenyl)quinazolin-4-one
CID 92955316

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one (CID 135514065) is 3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one is O=c1c2cc(I)ccc2nc(/C=C/c2ccc(O)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
The InChIKey is NPFJRCDQIJJVCQ-KGVSQERTSA-N. The full InChI is InChI=1S/C22H14ClIN2O2/c23-15-4-7-17(8-5-15)26-21(12-3-14-1-9-18(27)10-2-14)25-20-11-6-16(24)13-19(20)22(26)28/h1-13,27H/b12-3+.
What are the key properties of 3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one has a molecular weight of 500.72 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one is sourced from PubChem (CID 135514065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).