(4-cyanophenyl) 2-benzamidoacetate

C16H12N2O3 — CID 23275633

IUPAC(4-cyanophenyl) 2-benzamidoacetate
SMILESN#Cc1ccc(OC(=O)CNC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12N2O3/c17-10-12-6-8-14(9-7-12)21-15(19)11-18-16(20)13-4-2-1-3-5-13/h1-9H,11H2,(H,18,20)
InChIKeyQQKNRNBRWAGKGF-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.89
Rot. Bonds4

About (4-cyanophenyl) 2-benzamidoacetate

(4-cyanophenyl) 2-benzamidoacetate (PubChem CID 23275633) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is (4-cyanophenyl) 2-benzamidoacetate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-benzamidoacetate
PubChem CID23275633
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name(4-cyanophenyl) 2-benzamidoacetate
SMILESN#Cc1ccc(OC(=O)CNC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12N2O3/c17-10-12-6-8-14(9-7-12)21-15(19)11-18-16(20)13-4-2-1-3-5-13/h1-9H,11H2,(H,18,20)
InChIKeyQQKNRNBRWAGKGF-UHFFFAOYSA-N
XLogP1.89
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 2-benzamidoacetate
CID 23275662
(4-cyanophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2401956
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783255
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
(4-cyanophenyl) propanoate
CID 643285
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
(4-cyanophenyl) 2-(2-cyanophenoxy)acetate
CID 4810644
[4-[2-(2-benzamidoacetyl)oxyacetyl]phenyl] benzoate
CID 2067592
2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 30046757
phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate
CID 19895552
sodium;amino 2-benzamidoacetate;hydride
CID 175503094

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-benzamidoacetate?
The IUPAC name of (4-cyanophenyl) 2-benzamidoacetate (CID 23275633) is (4-cyanophenyl) 2-benzamidoacetate.
What is the SMILES notation for (4-cyanophenyl) 2-benzamidoacetate?
The canonical SMILES for (4-cyanophenyl) 2-benzamidoacetate is N#Cc1ccc(OC(=O)CNC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-cyanophenyl) 2-benzamidoacetate?
The InChIKey is QQKNRNBRWAGKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-10-12-6-8-14(9-7-12)21-15(19)11-18-16(20)13-4-2-1-3-5-13/h1-9H,11H2,(H,18,20).
What are the key properties of (4-cyanophenyl) 2-benzamidoacetate?
(4-cyanophenyl) 2-benzamidoacetate has a molecular weight of 280.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-benzamidoacetate is sourced from PubChem (CID 23275633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).