4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

C23H14ClN3O5 — CID 46900552

IUPAC4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3c(Cl)cccc3c2=O)cc1
InChIInChI=1S/C23H14ClN3O5/c24-19-6-2-5-18-21(19)25-20(12-7-14-3-1-4-17(13-14)27(31)32)26(22(18)28)16-10-8-15(9-11-16)23(29)30/h1-13H,(H,29,30)/b12-7+
InChIKeyXXCWMDYAHBZBNA-KPKJPENVSA-N
MW447.83 g/mol
LogP4.82
Rot. Bonds5

About 4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 46900552) has the molecular formula C23H14ClN3O5 and a molecular weight of 447.83 g/mol. Its IUPAC name is 4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID46900552
Molecular FormulaC23H14ClN3O5
Molecular Weight447.83 g/mol
Exact Mass447.06
IUPAC Name4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3c(Cl)cccc3c2=O)cc1
InChIInChI=1S/C23H14ClN3O5/c24-19-6-2-5-18-21(19)25-20(12-7-14-3-1-4-17(13-14)27(31)32)26(22(18)28)16-10-8-15(9-11-16)23(29)30/h1-13H,(H,29,30)/b12-7+
InChIKeyXXCWMDYAHBZBNA-KPKJPENVSA-N
XLogP4.82
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 124644744
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494
3-(4-ethoxyphenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 7311918
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one
CID 6165799
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 46901723
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
4-[2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 135419107
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 92522255
benzoic acid;3-nitrobenzaldehyde
CID 174639246
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 5366941
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 135451284

Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of 4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (CID 46900552) is 4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for 4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3c(Cl)cccc3c2=O)cc1.
What is the InChIKey of 4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is XXCWMDYAHBZBNA-KPKJPENVSA-N. The full InChI is InChI=1S/C23H14ClN3O5/c24-19-6-2-5-18-21(19)25-20(12-7-14-3-1-4-17(13-14)27(31)32)26(22(18)28)16-10-8-15(9-11-16)23(29)30/h1-13H,(H,29,30)/b12-7+.
What are the key properties of 4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 447.83 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 46900552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).