4-(4-nitrophenyl)-4-phenylbutanoic acid

C16H15NO4 — CID 70520346

IUPAC4-(4-nitrophenyl)-4-phenylbutanoic acid
SMILESO=C(O)CCC(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO4/c18-16(19)11-10-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)17(20)21/h1-9,15H,10-11H2,(H,18,19)
InChIKeyGWYDUJVTDBHBCV-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.59
Rot. Bonds6

About 4-(4-nitrophenyl)-4-phenylbutanoic acid

4-(4-nitrophenyl)-4-phenylbutanoic acid (PubChem CID 70520346) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(4-nitrophenyl)-4-phenylbutanoic acid
PubChem CID70520346
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name4-(4-nitrophenyl)-4-phenylbutanoic acid
SMILESO=C(O)CCC(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO4/c18-16(19)11-10-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)17(20)21/h1-9,15H,10-11H2,(H,18,19)
InChIKeyGWYDUJVTDBHBCV-UHFFFAOYSA-N
XLogP3.59
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
2-(3-nitrophenyl)pentanedioic acid
CID 18546305
(4-nitrophenyl)-phenylmethanamine
CID 19975165
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene
CID 172821851
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-4-phenylbutanoic acid?
The IUPAC name of 4-(4-nitrophenyl)-4-phenylbutanoic acid (CID 70520346) is 4-(4-nitrophenyl)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(4-nitrophenyl)-4-phenylbutanoic acid?
The canonical SMILES for 4-(4-nitrophenyl)-4-phenylbutanoic acid is O=C(O)CCC(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)-4-phenylbutanoic acid?
The InChIKey is GWYDUJVTDBHBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-16(19)11-10-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)17(20)21/h1-9,15H,10-11H2,(H,18,19).
What are the key properties of 4-(4-nitrophenyl)-4-phenylbutanoic acid?
4-(4-nitrophenyl)-4-phenylbutanoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-4-phenylbutanoic acid is sourced from PubChem (CID 70520346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).