4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

C24H17N3O6 — CID 124644744

IUPAC4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESCOc1ccc2nc(/C=C\c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIInChI=1S/C24H17N3O6/c1-33-19-10-11-21-20(14-19)23(28)26(17-8-6-16(7-9-17)24(29)30)22(25-21)12-5-15-3-2-4-18(13-15)27(31)32/h2-14H,1H3,(H,29,30)/b12-5-
InChIKeyGNLVJIICVWDSNI-XGICHPGQSA-N
MW443.42 g/mol
LogP4.17
Rot. Bonds6

About 4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 124644744) has the molecular formula C24H17N3O6 and a molecular weight of 443.42 g/mol. Its IUPAC name is 4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID124644744
Molecular FormulaC24H17N3O6
Molecular Weight443.42 g/mol
Exact Mass443.11
IUPAC Name4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESCOc1ccc2nc(/C=C\c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIInChI=1S/C24H17N3O6/c1-33-19-10-11-21-20(14-19)23(28)26(17-8-6-16(7-9-17)24(29)30)22(25-21)12-5-15-3-2-4-18(13-15)27(31)32/h2-14H,1H3,(H,29,30)/b12-5-
InChIKeyGNLVJIICVWDSNI-XGICHPGQSA-N
XLogP4.17
TPSA124.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 46900552
3-(4-ethoxyphenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 7311918
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 4271756
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 46901723
3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410
2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2880243
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one
CID 6165799
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569
2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one
CID 71960265
[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 2915188
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of 4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (CID 124644744) is 4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is COc1ccc2nc(/C=C\c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1.
What is the InChIKey of 4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is GNLVJIICVWDSNI-XGICHPGQSA-N. The full InChI is InChI=1S/C24H17N3O6/c1-33-19-10-11-21-20(14-19)23(28)26(17-8-6-16(7-9-17)24(29)30)22(25-21)12-5-15-3-2-4-18(13-15)27(31)32/h2-14H,1H3,(H,29,30)/b12-5-.
What are the key properties of 4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 443.42 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 124644744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).