(4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate

C17H22ClFO2 — CID 67790715

IUPAC(4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate
SMILESCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H22ClFO2/c1-2-12-3-5-13(6-4-12)7-10-17(20)21-14-8-9-15(18)16(19)11-14/h8-9,11-13H,2-7,10H2,1H3
InChIKeyUAJAZVFJEJQGPT-UHFFFAOYSA-N
MW312.81 g/mol
LogP5.38
Rot. Bonds5

About (4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate

(4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate (PubChem CID 67790715) has the molecular formula C17H22ClFO2 and a molecular weight of 312.81 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate
PubChem CID67790715
Molecular FormulaC17H22ClFO2
Molecular Weight312.81 g/mol
Exact Mass312.13
IUPAC Name(4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate
SMILESCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H22ClFO2/c1-2-12-3-5-13(6-4-12)7-10-17(20)21-14-8-9-15(18)16(19)11-14/h8-9,11-13H,2-7,10H2,1H3
InChIKeyUAJAZVFJEJQGPT-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.81
LogP ≤ 55.38
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-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate?
The IUPAC name of (4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate (CID 67790715) is (4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate?
The canonical SMILES for (4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate is CCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of (4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate?
The InChIKey is UAJAZVFJEJQGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFO2/c1-2-12-3-5-13(6-4-12)7-10-17(20)21-14-8-9-15(18)16(19)11-14/h8-9,11-13H,2-7,10H2,1H3.
What are the key properties of (4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate?
(4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate has a molecular weight of 312.81 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate is sourced from PubChem (CID 67790715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).