4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid

C16H13NO5 — CID 66597032

IUPAC4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO5/c18-15(8-9-16(19)20)12-6-7-13(14(10-12)17(21)22)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)
InChIKeyJIAWWRHCALQKJN-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.31
Rot. Bonds6

About 4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid

4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid (PubChem CID 66597032) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid
PubChem CID66597032
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO5/c18-15(8-9-16(19)20)12-6-7-13(14(10-12)17(21)22)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)
InChIKeyJIAWWRHCALQKJN-UHFFFAOYSA-N
XLogP3.31
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-4-phenylbenzenecarbothioic S-acid
CID 19934654
4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid
CID 21450224
3-nitro-4-phenylaniline
CID 19386766
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate
CID 54507629
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
4-chloro-2-nitro-1-(4-phenylphenyl)benzene
CID 153490333
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid
CID 174656927
4-ethoxy-2-nitro-1-phenylbenzene
CID 165358913

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid (CID 66597032) is 4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid?
The InChIKey is JIAWWRHCALQKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c18-15(8-9-16(19)20)12-6-7-13(14(10-12)17(21)22)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20).
What are the key properties of 4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid?
4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid has a molecular weight of 299.28 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 66597032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).