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

C19H26ClFO2 — CID 67790628

IUPAC(4-chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate
SMILESCCCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C19H26ClFO2/c1-2-3-4-14-5-7-15(8-6-14)9-12-19(22)23-16-10-11-17(20)18(21)13-16/h10-11,13-15H,2-9,12H2,1H3
InChIKeyUZXISWYPIBKBEC-UHFFFAOYSA-N
MW340.87 g/mol
LogP6.16
Rot. Bonds7

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

(4-chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate (PubChem CID 67790628) has the molecular formula C19H26ClFO2 and a molecular weight of 340.87 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate
PubChem CID67790628
Molecular FormulaC19H26ClFO2
Molecular Weight340.87 g/mol
Exact Mass340.16
IUPAC Name(4-chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate
SMILESCCCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C19H26ClFO2/c1-2-3-4-14-5-7-15(8-6-14)9-12-19(22)23-16-10-11-17(20)18(21)13-16/h10-11,13-15H,2-9,12H2,1H3
InChIKeyUZXISWYPIBKBEC-UHFFFAOYSA-N
XLogP6.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.87
LogP ≤ 56.16
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-butylcyclohexyl)propanoate?
The IUPAC name of (4-chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate (CID 67790628) is (4-chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate?
The canonical SMILES for (4-chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate is CCCCC1CCC(CCC(=O)Oc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of (4-chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate?
The InChIKey is UZXISWYPIBKBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFO2/c1-2-3-4-14-5-7-15(8-6-14)9-12-19(22)23-16-10-11-17(20)18(21)13-16/h10-11,13-15H,2-9,12H2,1H3.
What are the key properties of (4-chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate?
(4-chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate has a molecular weight of 340.87 g/mol, XLogP of 6.16, 7 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-butylcyclohexyl)propanoate is sourced from PubChem (CID 67790628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).