3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one

C24H17ClIN3O5 — CID 4921532

IUPAC3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
SMILESCOc1ccc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C24H17ClIN3O5/c1-33-21-9-3-14(11-22(21)34-2)4-10-23-27-18-7-6-16(26)13-17(18)24(30)28(23)19-8-5-15(25)12-20(19)29(31)32/h3-13H,1-2H3
InChIKeyDYPKXSBWRUNVFL-UHFFFAOYSA-N
MW589.77 g/mol
LogP5.74
Rot. Bonds6

About 3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one

3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one (PubChem CID 4921532) has the molecular formula C24H17ClIN3O5 and a molecular weight of 589.77 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
PubChem CID4921532
Molecular FormulaC24H17ClIN3O5
Molecular Weight589.77 g/mol
Exact Mass588.99
IUPAC Name3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
SMILESCOc1ccc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C24H17ClIN3O5/c1-33-21-9-3-14(11-22(21)34-2)4-10-23-27-18-7-6-16(26)13-17(18)24(30)28(23)19-8-5-15(25)12-20(19)29(31)32/h3-13H,1-2H3
InChIKeyDYPKXSBWRUNVFL-UHFFFAOYSA-N
XLogP5.74
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 55.74
H-Bond Donors ≤ 50
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-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 6230827
3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4977003
3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238759
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
3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 3737871
3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
CID 4978506
3-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 2978952
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
2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one
CID 4551242
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
The IUPAC name of 3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one (CID 4921532) is 3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one.
What is the SMILES notation for 3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
The canonical SMILES for 3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one is COc1ccc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
The InChIKey is DYPKXSBWRUNVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClIN3O5/c1-33-21-9-3-14(11-22(21)34-2)4-10-23-27-18-7-6-16(26)13-17(18)24(30)28(23)19-8-5-15(25)12-20(19)29(31)32/h3-13H,1-2H3.
What are the key properties of 3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one?
3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one has a molecular weight of 589.77 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one is sourced from PubChem (CID 4921532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).