(E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid

C18H13NO5 — CID 70192814

IUPAC(E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid
SMILESN#Cc1ccc(/C=C/C(=O)O)cc1.O=C(O)C(=O)c1ccccc1
InChIInChI=1S/C10H7NO2.C8H6O3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13;9-7(8(10)11)6-4-2-1-3-5-6/h1-6H,(H,12,13);1-5H,(H,10,11)/b6-5+;
InChIKeyYPOXICDQIZRFPJ-IPZCTEOASA-N
MW323.30 g/mol
LogP2.61
Rot. Bonds4

About (E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid

(E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid (PubChem CID 70192814) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is (E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid.

Molecular Properties

Compound Name(E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid
PubChem CID70192814
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name(E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid
SMILESN#Cc1ccc(/C=C/C(=O)O)cc1.O=C(O)C(=O)c1ccccc1
InChIInChI=1S/C10H7NO2.C8H6O3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13;9-7(8(10)11)6-4-2-1-3-5-6/h1-6H,(H,12,13);1-5H,(H,10,11)/b6-5+;
InChIKeyYPOXICDQIZRFPJ-IPZCTEOASA-N
XLogP2.61
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;3-phenylprop-2-enoic acid
CID 66894546
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
(Z)-3-phenylprop-2-enoic acid
CID 5372954
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
diphenylmethanone;(E)-3-phenylprop-2-enoic acid
CID 70019468
2-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 54428539
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
CID 131855579
CID 131855579

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid?
The IUPAC name of (E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid (CID 70192814) is (E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid.
What is the SMILES notation for (E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid?
The canonical SMILES for (E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid is N#Cc1ccc(/C=C/C(=O)O)cc1.O=C(O)C(=O)c1ccccc1.
What is the InChIKey of (E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid?
The InChIKey is YPOXICDQIZRFPJ-IPZCTEOASA-N. The full InChI is InChI=1S/C10H7NO2.C8H6O3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13;9-7(8(10)11)6-4-2-1-3-5-6/h1-6H,(H,12,13);1-5H,(H,10,11)/b6-5+;.
What are the key properties of (E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid?
(E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid has a molecular weight of 323.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid is sourced from PubChem (CID 70192814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).