2-ethylhexyl 2-benzhydryl-2-cyanopentanoate

C27H35NO2 — CID 70857192

IUPAC2-ethylhexyl 2-benzhydryl-2-cyanopentanoate
SMILESCCCCC(CC)COC(=O)C(C#N)(CCC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35NO2/c1-4-7-14-22(6-3)20-30-26(29)27(21-28,19-5-2)25(23-15-10-8-11-16-23)24-17-12-9-13-18-24/h8-13,15-18,22,25H,4-7,14,19-20H2,1-3H3
InChIKeyLJCISZMIQNVVJB-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.89
Rot. Bonds12

About 2-ethylhexyl 2-benzhydryl-2-cyanopentanoate

2-ethylhexyl 2-benzhydryl-2-cyanopentanoate (PubChem CID 70857192) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is 2-ethylhexyl 2-benzhydryl-2-cyanopentanoate.

Molecular Properties

Compound Name2-ethylhexyl 2-benzhydryl-2-cyanopentanoate
PubChem CID70857192
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name2-ethylhexyl 2-benzhydryl-2-cyanopentanoate
SMILESCCCCC(CC)COC(=O)C(C#N)(CCC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35NO2/c1-4-7-14-22(6-3)20-30-26(29)27(21-28,19-5-2)25(23-15-10-8-11-16-23)24-17-12-9-13-18-24/h8-13,15-18,22,25H,4-7,14,19-20H2,1-3H3
InChIKeyLJCISZMIQNVVJB-UHFFFAOYSA-N
XLogP6.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-ethylhexyl 2-benzhydryl-2-cyanopentanoate 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

2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate
CID 118643464
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
benzoic acid;2-ethylhexyl benzoate
CID 90214866
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid
CID 66702233
2-propylhexyl 2-cyano-3-phenylbutanoate
CID 155021523
2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate
CID 163749358
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943
2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile
CID 159865523
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
2-(2-ethylhexoxy)-2-methylpentanoic acid
CID 114994394

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-benzhydryl-2-cyanopentanoate?
The IUPAC name of 2-ethylhexyl 2-benzhydryl-2-cyanopentanoate (CID 70857192) is 2-ethylhexyl 2-benzhydryl-2-cyanopentanoate.
What is the SMILES notation for 2-ethylhexyl 2-benzhydryl-2-cyanopentanoate?
The canonical SMILES for 2-ethylhexyl 2-benzhydryl-2-cyanopentanoate is CCCCC(CC)COC(=O)C(C#N)(CCC)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-ethylhexyl 2-benzhydryl-2-cyanopentanoate?
The InChIKey is LJCISZMIQNVVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO2/c1-4-7-14-22(6-3)20-30-26(29)27(21-28,19-5-2)25(23-15-10-8-11-16-23)24-17-12-9-13-18-24/h8-13,15-18,22,25H,4-7,14,19-20H2,1-3H3.
What are the key properties of 2-ethylhexyl 2-benzhydryl-2-cyanopentanoate?
2-ethylhexyl 2-benzhydryl-2-cyanopentanoate has a molecular weight of 405.58 g/mol, XLogP of 6.89, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-benzhydryl-2-cyanopentanoate is sourced from PubChem (CID 70857192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).