2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate

C27H36O2 — CID 158546395

IUPAC2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate
SMILESCCc1ccc(CCOC(=O)c2ccc(C3CCC(CC)CC3)cc2)cc1CC
InChIInChI=1S/C27H36O2/c1-4-20-7-11-24(12-8-20)25-13-15-26(16-14-25)27(28)29-18-17-21-9-10-22(5-2)23(6-3)19-21/h9-10,13-16,19-20,24H,4-8,11-12,17-18H2,1-3H3
InChIKeyNVWDVAMFQAUPBD-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.89
Rot. Bonds8

About 2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate

2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate (PubChem CID 158546395) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate.

Molecular Properties

Compound Name2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate
PubChem CID158546395
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate
SMILESCCc1ccc(CCOC(=O)c2ccc(C3CCC(CC)CC3)cc2)cc1CC
InChIInChI=1S/C27H36O2/c1-4-20-7-11-24(12-8-20)25-13-15-26(16-14-25)27(28)29-18-17-21-9-10-22(5-2)23(6-3)19-21/h9-10,13-16,19-20,24H,4-8,11-12,17-18H2,1-3H3
InChIKeyNVWDVAMFQAUPBD-UHFFFAOYSA-N
XLogP6.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone
CID 102133235
4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 54349547
O-[2-(3,4-diethylphenyl)ethyl]hydroxylamine
CID 117284110
2-ethyl-6-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139861214
2-[4-(4-ethylphenyl)cyclohexyl]acetic acid
CID 82295361
carbamic acid;1-ethyl-4-(4-propylcyclohexyl)benzene
CID 70401958
1-(4-ethylcyclohexyl)-4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]ethyl]benzene
CID 54218031
2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene
CID 70527987
[4-(4-ethylcyclohexyl)phenyl] butanoate
CID 172759625

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate?
The IUPAC name of 2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate (CID 158546395) is 2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate.
What is the SMILES notation for 2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate?
The canonical SMILES for 2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate is CCc1ccc(CCOC(=O)c2ccc(C3CCC(CC)CC3)cc2)cc1CC.
What is the InChIKey of 2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate?
The InChIKey is NVWDVAMFQAUPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2/c1-4-20-7-11-24(12-8-20)25-13-15-26(16-14-25)27(28)29-18-17-21-9-10-22(5-2)23(6-3)19-21/h9-10,13-16,19-20,24H,4-8,11-12,17-18H2,1-3H3.
What are the key properties of 2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate?
2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate has a molecular weight of 392.58 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethylphenyl)ethyl 4-(4-ethylcyclohexyl)benzoate is sourced from PubChem (CID 158546395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).