(4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate

C25H31FO2 — CID 22089449

IUPAC(4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate
SMILESCCCCC1CCC(c2ccc(C(=O)Oc3ccc(CC)c(F)c3)cc2)CC1
InChIInChI=1S/C25H31FO2/c1-3-5-6-18-7-9-20(10-8-18)21-11-13-22(14-12-21)25(27)28-23-16-15-19(4-2)24(26)17-23/h11-18,20H,3-10H2,1-2H3
InChIKeyDTRLGWBQIYEIKC-UHFFFAOYSA-N
MW382.52 g/mol
LogP7.07
Rot. Bonds7

About (4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate

(4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate (PubChem CID 22089449) has the molecular formula C25H31FO2 and a molecular weight of 382.52 g/mol. Its IUPAC name is (4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate
PubChem CID22089449
Molecular FormulaC25H31FO2
Molecular Weight382.52 g/mol
Exact Mass382.23
IUPAC Name(4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate
SMILESCCCCC1CCC(c2ccc(C(=O)Oc3ccc(CC)c(F)c3)cc2)CC1
InChIInChI=1S/C25H31FO2/c1-3-5-6-18-7-9-20(10-8-18)21-11-13-22(14-12-21)25(27)28-23-16-15-19(4-2)24(26)17-23/h11-18,20H,3-10H2,1-2H3
InChIKeyDTRLGWBQIYEIKC-UHFFFAOYSA-N
XLogP7.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate?
The IUPAC name of (4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate (CID 22089449) is (4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate.
What is the SMILES notation for (4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate?
The canonical SMILES for (4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate is CCCCC1CCC(c2ccc(C(=O)Oc3ccc(CC)c(F)c3)cc2)CC1.
What is the InChIKey of (4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate?
The InChIKey is DTRLGWBQIYEIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO2/c1-3-5-6-18-7-9-20(10-8-18)21-11-13-22(14-12-21)25(27)28-23-16-15-19(4-2)24(26)17-23/h11-18,20H,3-10H2,1-2H3.
What are the key properties of (4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate?
(4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate has a molecular weight of 382.52 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-fluorophenyl) 4-(4-butylcyclohexyl)benzoate is sourced from PubChem (CID 22089449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).