1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate

C24H29NO2 — CID 54061012

IUPAC1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OC(CC)c2ccc(CC)cc2)c(C#N)c1
InChIInChI=1S/C24H29NO2/c1-4-7-8-9-19-12-15-22(21(16-19)17-25)24(26)27-23(6-3)20-13-10-18(5-2)11-14-20/h10-16,23H,4-9H2,1-3H3
InChIKeyLZRXSDOAUWPWCK-UHFFFAOYSA-N
MW363.50 g/mol
LogP6.16
Rot. Bonds9

About 1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate

1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate (PubChem CID 54061012) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate.

Molecular Properties

Compound Name1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate
PubChem CID54061012
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OC(CC)c2ccc(CC)cc2)c(C#N)c1
InChIInChI=1S/C24H29NO2/c1-4-7-8-9-19-12-15-22(21(16-19)17-25)24(26)27-23(6-3)20-13-10-18(5-2)11-14-20/h10-16,23H,4-9H2,1-3H3
InChIKeyLZRXSDOAUWPWCK-UHFFFAOYSA-N
XLogP6.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-hexylbenzoic acid
CID 19979097
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate
CID 54146952
1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
CID 54440327
1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate
CID 54388915
5-decyl-2-hydroxybenzonitrile
CID 21246706
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
CID 70629070
(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 54042833
1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate
CID 54438847
1-(4-cyanophenyl)propyl 4-pentoxybenzoate
CID 54375399
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate?
The IUPAC name of 1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate (CID 54061012) is 1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate.
What is the SMILES notation for 1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate?
The canonical SMILES for 1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate is CCCCCc1ccc(C(=O)OC(CC)c2ccc(CC)cc2)c(C#N)c1.
What is the InChIKey of 1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate?
The InChIKey is LZRXSDOAUWPWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-4-7-8-9-19-12-15-22(21(16-19)17-25)24(26)27-23(6-3)20-13-10-18(5-2)11-14-20/h10-16,23H,4-9H2,1-3H3.
What are the key properties of 1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate?
1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate has a molecular weight of 363.50 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate is sourced from PubChem (CID 54061012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).