diphenyl 2,2-bis(2-cyanoethyl)propanedioate

C21H18N2O4 — CID 146481214

IUPACdiphenyl 2,2-bis(2-cyanoethyl)propanedioate
SMILESN#CCCC(CCC#N)(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C21H18N2O4/c22-15-7-13-21(14-8-16-23,19(24)26-17-9-3-1-4-10-17)20(25)27-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-14H2
InChIKeyQFUALEZDAKVQGD-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.79
Rot. Bonds8

About diphenyl 2,2-bis(2-cyanoethyl)propanedioate

diphenyl 2,2-bis(2-cyanoethyl)propanedioate (PubChem CID 146481214) has the molecular formula C21H18N2O4 and a molecular weight of 362.38 g/mol. Its IUPAC name is diphenyl 2,2-bis(2-cyanoethyl)propanedioate.

Molecular Properties

Compound Namediphenyl 2,2-bis(2-cyanoethyl)propanedioate
PubChem CID146481214
Molecular FormulaC21H18N2O4
Molecular Weight362.38 g/mol
Exact Mass362.13
IUPAC Namediphenyl 2,2-bis(2-cyanoethyl)propanedioate
SMILESN#CCCC(CCC#N)(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C21H18N2O4/c22-15-7-13-21(14-8-16-23,19(24)26-17-9-3-1-4-10-17)20(25)27-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-14H2
InChIKeyQFUALEZDAKVQGD-UHFFFAOYSA-N
XLogP3.79
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze diphenyl 2,2-bis(2-cyanoethyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl N-(3-cyanopropyl)carbamate
CID 55209795
phenyl 2-cyano-2-methoxypropanoate
CID 139826824
1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
CID 175120318
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate
CID 174386142
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate
CID 70591318
1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate
CID 175364356
acetonitrile;phenyl acetate
CID 175488590
phenyl 2-amino-2-methylpropanoate
CID 22002021
4,4-diphenyl-4-sulfanylbutanenitrile
CID 174714594
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
4-benzoyl-5-oxo-5-phenylpentanenitrile
CID 25205019

Frequently Asked Questions

What is the IUPAC name of diphenyl 2,2-bis(2-cyanoethyl)propanedioate?
The IUPAC name of diphenyl 2,2-bis(2-cyanoethyl)propanedioate (CID 146481214) is diphenyl 2,2-bis(2-cyanoethyl)propanedioate.
What is the SMILES notation for diphenyl 2,2-bis(2-cyanoethyl)propanedioate?
The canonical SMILES for diphenyl 2,2-bis(2-cyanoethyl)propanedioate is N#CCCC(CCC#N)(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of diphenyl 2,2-bis(2-cyanoethyl)propanedioate?
The InChIKey is QFUALEZDAKVQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c22-15-7-13-21(14-8-16-23,19(24)26-17-9-3-1-4-10-17)20(25)27-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-14H2.
What are the key properties of diphenyl 2,2-bis(2-cyanoethyl)propanedioate?
diphenyl 2,2-bis(2-cyanoethyl)propanedioate has a molecular weight of 362.38 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2,2-bis(2-cyanoethyl)propanedioate is sourced from PubChem (CID 146481214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).