(3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate

C17H21NO2 — CID 78828916

IUPAC(3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate
SMILESCC1CCCC(OC(=O)CCc2ccc(C#N)cc2)C1
InChIInChI=1S/C17H21NO2/c1-13-3-2-4-16(11-13)20-17(19)10-9-14-5-7-15(12-18)8-6-14/h5-8,13,16H,2-4,9-11H2,1H3
InChIKeyQXIDJAQHFRRLAQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.61
Rot. Bonds4

About (3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate

(3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate (PubChem CID 78828916) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate
PubChem CID78828916
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate
SMILESCC1CCCC(OC(=O)CCc2ccc(C#N)cc2)C1
InChIInChI=1S/C17H21NO2/c1-13-3-2-4-16(11-13)20-17(19)10-9-14-5-7-15(12-18)8-6-14/h5-8,13,16H,2-4,9-11H2,1H3
InChIKeyQXIDJAQHFRRLAQ-UHFFFAOYSA-N
XLogP3.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate 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

(3-methylcyclohexyl) 3-(3-aminophenyl)propanoate
CID 80701584
cyclohexyl 3-(4-hydroxyphenyl)propanoate
CID 13086547
(3-methylcyclohexyl) 4-methylpentanoate
CID 123314054
(3-methylcyclohexyl) 2-phenoxyacetate
CID 78838655
4-cyano-N-(3-methylcyclohexyl)benzamide
CID 43244094
4-[2-[(1R,3R)-3-[2-(4-cyanophenyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 163271987
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
acetamide;cyclopentyl 3-(4-nitrophenyl)propanoate;ethane
CID 143322097
[4-(3-phenylpropanoyloxy)cyclohexyl] 3-phenylpropanoate
CID 134843861
(3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 78770583
(3-methylcyclohexyl) 2-(4-chloroanilino)acetate
CID 61303304
(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate
CID 41484194

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate?
The IUPAC name of (3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate (CID 78828916) is (3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate.
What is the SMILES notation for (3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate?
The canonical SMILES for (3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate is CC1CCCC(OC(=O)CCc2ccc(C#N)cc2)C1.
What is the InChIKey of (3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate?
The InChIKey is QXIDJAQHFRRLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-13-3-2-4-16(11-13)20-17(19)10-9-14-5-7-15(12-18)8-6-14/h5-8,13,16H,2-4,9-11H2,1H3.
What are the key properties of (3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate?
(3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate has a molecular weight of 271.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate is sourced from PubChem (CID 78828916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).