3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

C23H14IN3O5 — CID 46901554

IUPAC3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)c1
InChIInChI=1S/C23H14IN3O5/c24-16-8-9-20-19(13-16)22(28)26(17-5-2-4-15(12-17)23(29)30)21(25-20)10-7-14-3-1-6-18(11-14)27(31)32/h1-13H,(H,29,30)/b10-7+
InChIKeyXOBQVSZXUIREJU-JXMROGBWSA-N
MW539.29 g/mol
LogP4.77
Rot. Bonds5

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

3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 46901554) has the molecular formula C23H14IN3O5 and a molecular weight of 539.29 g/mol. Its IUPAC name is 3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID46901554
Molecular FormulaC23H14IN3O5
Molecular Weight539.29 g/mol
Exact Mass539.00
IUPAC Name3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)c1
InChIInChI=1S/C23H14IN3O5/c24-16-8-9-20-19(13-16)22(28)26(17-5-2-4-15(12-17)23(29)30)21(25-20)10-7-14-3-1-6-18(11-14)27(31)32/h1-13H,(H,29,30)/b10-7+
InChIKeyXOBQVSZXUIREJU-JXMROGBWSA-N
XLogP4.77
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.29
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of 3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (CID 46901554) is 3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for 3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for 3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is O=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)c1.
What is the InChIKey of 3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is XOBQVSZXUIREJU-JXMROGBWSA-N. The full InChI is InChI=1S/C23H14IN3O5/c24-16-8-9-20-19(13-16)22(28)26(17-5-2-4-15(12-17)23(29)30)21(25-20)10-7-14-3-1-6-18(11-14)27(31)32/h1-13H,(H,29,30)/b10-7+.
What are the key properties of 3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 539.29 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 46901554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).