2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one

C22H13BrClIN2O2 — CID 4872854

IUPAC2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(C=Cc2cc(Br)ccc2O)n1-c1ccccc1Cl
InChIInChI=1S/C22H13BrClIN2O2/c23-14-6-9-20(28)13(11-14)5-10-21-26-18-8-7-15(25)12-16(18)22(29)27(21)19-4-2-1-3-17(19)24/h1-12,28H
InChIKeyJEVXPOUNYSBBOB-UHFFFAOYSA-N
MW579.62 g/mol
LogP6.28
Rot. Bonds3

About 2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one

2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one (PubChem CID 4872854) has the molecular formula C22H13BrClIN2O2 and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one
PubChem CID4872854
Molecular FormulaC22H13BrClIN2O2
Molecular Weight579.62 g/mol
Exact Mass577.89
IUPAC Name2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(C=Cc2cc(Br)ccc2O)n1-c1ccccc1Cl
InChIInChI=1S/C22H13BrClIN2O2/c23-14-6-9-20(28)13(11-14)5-10-21-26-18-8-7-15(25)12-16(18)22(29)27(21)19-4-2-1-3-17(19)24/h1-12,28H
InChIKeyJEVXPOUNYSBBOB-UHFFFAOYSA-N
XLogP6.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 56.28
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

3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 3737871
3-(2-chlorophenyl)-2-[2-(2,4-dichlorophenyl)ethenyl]quinazolin-4-one
CID 3843780
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
2-[(Z)-2-(2-chlorophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 7334822
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
6-bromo-3-(2-chlorophenyl)-2-hydrazinylquinazolin-4-one
CID 13357174
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 6074343
2-[2-(4-fluorophenyl)ethenyl]-6-iodo-3-naphthalen-1-ylquinazolin-4-one
CID 5209750
2-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 6306933
3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one
CID 18363007
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 6184102

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one?
The IUPAC name of 2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one (CID 4872854) is 2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one.
What is the SMILES notation for 2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one?
The canonical SMILES for 2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one is O=c1c2cc(I)ccc2nc(C=Cc2cc(Br)ccc2O)n1-c1ccccc1Cl.
What is the InChIKey of 2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one?
The InChIKey is JEVXPOUNYSBBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClIN2O2/c23-14-6-9-20(28)13(11-14)5-10-21-26-18-8-7-15(25)12-16(18)22(29)27(21)19-4-2-1-3-17(19)24/h1-12,28H.
What are the key properties of 2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one?
2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one has a molecular weight of 579.62 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one is sourced from PubChem (CID 4872854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).