[4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate

C17H14N2O3 — CID 2996679

IUPAC[4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C17H14N2O3/c1-2-16(20)22-14-9-7-12(8-10-14)17(21)19-15-6-4-3-5-13(15)11-18/h3-10H,2H2,1H3,(H,19,21)
InChIKeyZGLDHIHUUSKZOK-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.13
Rot. Bonds4

About [4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate

[4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate (PubChem CID 2996679) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is [4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate
PubChem CID2996679
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name[4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C17H14N2O3/c1-2-16(20)22-14-9-7-12(8-10-14)17(21)19-15-6-4-3-5-13(15)11-18/h3-10H,2H2,1H3,(H,19,21)
InChIKeyZGLDHIHUUSKZOK-UHFFFAOYSA-N
XLogP3.13
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.13
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-[(2-acetamidophenyl)carbamoyl]phenyl] propanoate
CID 2993612
N-(2-cyanophenyl)-4-methylbenzamide
CID 2542047
N-(2-cyanophenyl)-3,4,5-triethoxybenzamide
CID 3256014
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
N-(2-cyanophenyl)-4-(trifluoromethyl)benzamide
CID 9115538
[4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate
CID 5031417
N-(2-cyanophenyl)-4-(2,5-dimethoxybenzoyl)benzamide
CID 1045731
[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate
CID 17359120
4-N-(2-cyanophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050250
3-benzamido-N-(2-cyanophenyl)-4-methylbenzamide
CID 17226453
(4-cyanophenyl) propanoate
CID 643285
N-(2-cyanophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 42580253

Frequently Asked Questions

What is the IUPAC name of [4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate?
The IUPAC name of [4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate (CID 2996679) is [4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate.
What is the SMILES notation for [4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate?
The canonical SMILES for [4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate is CCC(=O)Oc1ccc(C(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of [4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate?
The InChIKey is ZGLDHIHUUSKZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-2-16(20)22-14-9-7-12(8-10-14)17(21)19-15-6-4-3-5-13(15)11-18/h3-10H,2H2,1H3,(H,19,21).
What are the key properties of [4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate?
[4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate has a molecular weight of 294.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate is sourced from PubChem (CID 2996679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).