2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid

C17H12N2O3 — CID 4769146

IUPAC2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
SMILESN#Cc1ccc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H12N2O3/c18-11-13-8-6-12(7-9-13)10-15(17(21)22)19-16(20)14-4-2-1-3-5-14/h1-10H,(H,19,20)(H,21,22)
InChIKeyGRYVCHRQAQUZPD-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.41
Rot. Bonds4

About 2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid

2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid (PubChem CID 4769146) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
PubChem CID4769146
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
SMILESN#Cc1ccc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H12N2O3/c18-11-13-8-6-12(7-9-13)10-15(17(21)22)19-16(20)14-4-2-1-3-5-14/h1-10H,(H,19,20)(H,21,22)
InChIKeyGRYVCHRQAQUZPD-UHFFFAOYSA-N
XLogP2.41
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5369515
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid
CID 10913942
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
(Z)-2-benzamido-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enoic acid
CID 58631623
(E)-2-benzamido-3-[4-(2-chlorophenyl)phenyl]prop-2-enoic acid
CID 22148158
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
2-benzamido-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768878
2-benzamido-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768923
(E)-2-benzamidobut-2-enoic acid
CID 15472529
4-[(Z)-2-fluoro-2-phenylethenyl]benzonitrile
CID 141385904

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid?
The IUPAC name of 2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid (CID 4769146) is 2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid?
The canonical SMILES for 2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid is N#Cc1ccc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid?
The InChIKey is GRYVCHRQAQUZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c18-11-13-8-6-12(7-9-13)10-15(17(21)22)19-16(20)14-4-2-1-3-5-14/h1-10H,(H,19,20)(H,21,22).
What are the key properties of 2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid?
2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid is sourced from PubChem (CID 4769146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).