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

C20H28ClFO2 — CID 67790055

IUPAC(4-chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
SMILESCCCCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C20H28ClFO2/c1-2-3-4-5-15-6-8-16(9-7-15)10-13-20(23)24-17-11-12-18(21)19(22)14-17/h11-12,14-16H,2-10,13H2,1H3
InChIKeyNCEVCMXNWQSSFG-UHFFFAOYSA-N
MW354.89 g/mol
LogP6.55
Rot. Bonds8

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

(4-chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate (PubChem CID 67790055) has the molecular formula C20H28ClFO2 and a molecular weight of 354.89 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
PubChem CID67790055
Molecular FormulaC20H28ClFO2
Molecular Weight354.89 g/mol
Exact Mass354.18
IUPAC Name(4-chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
SMILESCCCCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C20H28ClFO2/c1-2-3-4-5-15-6-8-16(9-7-15)10-13-20(23)24-17-11-12-18(21)19(22)14-17/h11-12,14-16H,2-10,13H2,1H3
InChIKeyNCEVCMXNWQSSFG-UHFFFAOYSA-N
XLogP6.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.89
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylcyclohexyl)propanoate?
The IUPAC name of (4-chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate (CID 67790055) is (4-chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate?
The canonical SMILES for (4-chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate is CCCCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of (4-chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate?
The InChIKey is NCEVCMXNWQSSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFO2/c1-2-3-4-5-15-6-8-16(9-7-15)10-13-20(23)24-17-11-12-18(21)19(22)14-17/h11-12,14-16H,2-10,13H2,1H3.
What are the key properties of (4-chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate?
(4-chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate has a molecular weight of 354.89 g/mol, XLogP of 6.55, 8 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-pentylcyclohexyl)propanoate is sourced from PubChem (CID 67790055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).