4-phenylbenzoic acid;prop-2-enamide

C16H15NO3 — CID 68663596

IUPAC4-phenylbenzoic acid;prop-2-enamide
SMILESC=CC(N)=O.O=C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O2.C3H5NO/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-3(4)5/h1-9H,(H,14,15);2H,1H2,(H2,4,5)
InChIKeyPHGFHNNBKMKLCD-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.71
Rot. Bonds3

About 4-phenylbenzoic acid;prop-2-enamide

4-phenylbenzoic acid;prop-2-enamide (PubChem CID 68663596) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-phenylbenzoic acid;prop-2-enamide.

Molecular Properties

Compound Name4-phenylbenzoic acid;prop-2-enamide
PubChem CID68663596
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-phenylbenzoic acid;prop-2-enamide
SMILESC=CC(N)=O.O=C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O2.C3H5NO/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-3(4)5/h1-9H,(H,14,15);2H,1H2,(H2,4,5)
InChIKeyPHGFHNNBKMKLCD-UHFFFAOYSA-N
XLogP2.71
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180
phthalic acid;prop-2-enamide
CID 89485931
4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide
CID 174935970
ethane;4-phenylbenzoic acid;propane
CID 156791718
4-(4-ethenylphenyl)benzoic acid
CID 10955203
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
benzene;prop-2-enamide;hydrobromide
CID 174943070
1,1-diphenylethylbenzene;prop-2-enamide
CID 174910563
oxaldehyde;bis(prop-2-enamide);toluene
CID 158689707
benzoic acid;formic acid;prop-2-enoic acid
CID 141485306
4-ethenylbenzoic acid;styrene
CID 22341601

Frequently Asked Questions

What is the IUPAC name of 4-phenylbenzoic acid;prop-2-enamide?
The IUPAC name of 4-phenylbenzoic acid;prop-2-enamide (CID 68663596) is 4-phenylbenzoic acid;prop-2-enamide.
What is the SMILES notation for 4-phenylbenzoic acid;prop-2-enamide?
The canonical SMILES for 4-phenylbenzoic acid;prop-2-enamide is C=CC(N)=O.O=C(O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenylbenzoic acid;prop-2-enamide?
The InChIKey is PHGFHNNBKMKLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2.C3H5NO/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-3(4)5/h1-9H,(H,14,15);2H,1H2,(H2,4,5).
What are the key properties of 4-phenylbenzoic acid;prop-2-enamide?
4-phenylbenzoic acid;prop-2-enamide has a molecular weight of 269.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbenzoic acid;prop-2-enamide is sourced from PubChem (CID 68663596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).