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

C23H16ClIN2O3 — CID 3737871

IUPAC3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
SMILESCOc1cc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccccc2Cl)ccc1O
InChIInChI=1S/C23H16ClIN2O3/c1-30-21-12-14(6-10-20(21)28)7-11-22-26-18-9-8-15(25)13-16(18)23(29)27(22)19-5-3-2-4-17(19)24/h2-13,28H,1H3
InChIKeyUULOPHFJLMNOFM-UHFFFAOYSA-N
MW530.75 g/mol
LogP5.53
Rot. Bonds4

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

3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one (PubChem CID 3737871) has the molecular formula C23H16ClIN2O3 and a molecular weight of 530.75 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
PubChem CID3737871
Molecular FormulaC23H16ClIN2O3
Molecular Weight530.75 g/mol
Exact Mass529.99
IUPAC Name3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
SMILESCOc1cc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccccc2Cl)ccc1O
InChIInChI=1S/C23H16ClIN2O3/c1-30-21-12-14(6-10-20(21)28)7-11-22-26-18-9-8-15(25)13-16(18)23(29)27(22)19-5-3-2-4-17(19)24/h2-13,28H,1H3
InChIKeyUULOPHFJLMNOFM-UHFFFAOYSA-N
XLogP5.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4977003
2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 3749691
2-[2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(2-chlorophenyl)-6-iodoquinazolin-4-one
CID 4872854
3-(2,6-dichlorophenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one
CID 135436867
2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one
CID 4551242
3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4921532
3-(4-chloro-2-nitrophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 6230827
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
2-[(Z)-2-(2-chlorophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7334797
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569
6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 135614680
2-[2-(4-fluorophenyl)ethenyl]-6-iodo-3-naphthalen-1-ylquinazolin-4-one
CID 5209750

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one (CID 3737871) is 3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one is COc1cc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccccc2Cl)ccc1O.
What is the InChIKey of 3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
The InChIKey is UULOPHFJLMNOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClIN2O3/c1-30-21-12-14(6-10-20(21)28)7-11-22-26-18-9-8-15(25)13-16(18)23(29)27(22)19-5-3-2-4-17(19)24/h2-13,28H,1H3.
What are the key properties of 3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one has a molecular weight of 530.75 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one is sourced from PubChem (CID 3737871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).