ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate

C24H30O2 — CID 159101265

IUPACethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate
SMILESCCOC(=O)c1ccc(CC2CCCCC2)c(CCc2ccccc2)c1
InChIInChI=1S/C24H30O2/c1-2-26-24(25)23-16-15-21(17-20-11-7-4-8-12-20)22(18-23)14-13-19-9-5-3-6-10-19/h3,5-6,9-10,15-16,18,20H,2,4,7-8,11-14,17H2,1H3
InChIKeyPHQREDMQGNXJJJ-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.77
Rot. Bonds7

About ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate

ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate (PubChem CID 159101265) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate
PubChem CID159101265
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Nameethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate
SMILESCCOC(=O)c1ccc(CC2CCCCC2)c(CCc2ccccc2)c1
InChIInChI=1S/C24H30O2/c1-2-26-24(25)23-16-15-21(17-20-11-7-4-8-12-20)22(18-23)14-13-19-9-5-3-6-10-19/h3,5-6,9-10,15-16,18,20H,2,4,7-8,11-14,17H2,1H3
InChIKeyPHQREDMQGNXJJJ-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate
CID 157128896
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
CID 71745064
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate
CID 146987080
ethyl 2-ethyl-3-(2-phenylethyl)benzoate
CID 118039726
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865
tert-butyl 3-anilino-4-(cyclohexylmethyl)benzoate
CID 158891502
ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate
CID 58565224

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate?
The IUPAC name of ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate (CID 159101265) is ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate.
What is the SMILES notation for ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate?
The canonical SMILES for ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate is CCOC(=O)c1ccc(CC2CCCCC2)c(CCc2ccccc2)c1.
What is the InChIKey of ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate?
The InChIKey is PHQREDMQGNXJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-2-26-24(25)23-16-15-21(17-20-11-7-4-8-12-20)22(18-23)14-13-19-9-5-3-6-10-19/h3,5-6,9-10,15-16,18,20H,2,4,7-8,11-14,17H2,1H3.
What are the key properties of ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate?
ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate has a molecular weight of 350.50 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate is sourced from PubChem (CID 159101265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).