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

C23H15ClIN3O5 — CID 4977003

IUPAC3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
SMILESCOc1cc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C23H15ClIN3O5/c1-33-21-10-13(2-8-20(21)29)3-9-22-26-17-6-5-15(25)12-16(17)23(30)27(22)18-7-4-14(24)11-19(18)28(31)32/h2-12,29H,1H3
InChIKeyAPZHUERWPCATNU-UHFFFAOYSA-N
MW575.75 g/mol
LogP5.44
Rot. Bonds5

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

3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one (PubChem CID 4977003) has the molecular formula C23H15ClIN3O5 and a molecular weight of 575.75 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
PubChem CID4977003
Molecular FormulaC23H15ClIN3O5
Molecular Weight575.75 g/mol
Exact Mass574.97
IUPAC Name3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
SMILESCOc1cc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C23H15ClIN3O5/c1-33-21-10-13(2-8-20(21)29)3-9-22-26-17-6-5-15(25)12-16(17)23(30)27(22)18-7-4-14(24)11-19(18)28(31)32/h2-12,29H,1H3
InChIKeyAPZHUERWPCATNU-UHFFFAOYSA-N
XLogP5.44
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238759
3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 3737871
3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 6238098
3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2958531
2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 3749691
3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
CID 4978506
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 4271756
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-chloro-4-nitrophenyl)-6-iodoquinazolin-4-one
CID 6035482
3-(2,6-dichlorophenyl)-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one
CID 135436867
3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 135514065

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
The IUPAC name of 3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one (CID 4977003) is 3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one.
What is the SMILES notation for 3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
The canonical SMILES for 3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one is COc1cc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])ccc1O.
What is the InChIKey of 3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
The InChIKey is APZHUERWPCATNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClIN3O5/c1-33-21-10-13(2-8-20(21)29)3-9-22-26-17-6-5-15(25)12-16(17)23(30)27(22)18-7-4-14(24)11-19(18)28(31)32/h2-12,29H,1H3.
What are the key properties of 3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one has a molecular weight of 575.75 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one is sourced from PubChem (CID 4977003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).