[4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate

C19H24ClFO2 — CID 20615162

IUPAC[4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate
SMILESCCCCc1ccc(C2CCC(OC(=O)/C=C/Cl)CC2)cc1F
InChIInChI=1S/C19H24ClFO2/c1-2-3-4-15-5-6-16(13-18(15)21)14-7-9-17(10-8-14)23-19(22)11-12-20/h5-6,11-14,17H,2-4,7-10H2,1H3/b12-11+
InChIKeyOURQCNKRKOXBAL-VAWYXSNFSA-N
MW338.85 g/mol
LogP5.49
Rot. Bonds6

About [4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate

[4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate (PubChem CID 20615162) has the molecular formula C19H24ClFO2 and a molecular weight of 338.85 g/mol. Its IUPAC name is [4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate.

Molecular Properties

Compound Name[4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate
PubChem CID20615162
Molecular FormulaC19H24ClFO2
Molecular Weight338.85 g/mol
Exact Mass338.14
IUPAC Name[4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate
SMILESCCCCc1ccc(C2CCC(OC(=O)/C=C/Cl)CC2)cc1F
InChIInChI=1S/C19H24ClFO2/c1-2-3-4-15-5-6-16(13-18(15)21)14-7-9-17(10-8-14)23-19(22)11-12-20/h5-6,11-14,17H,2-4,7-10H2,1H3/b12-11+
InChIKeyOURQCNKRKOXBAL-VAWYXSNFSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.85
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate?
The IUPAC name of [4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate (CID 20615162) is [4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate.
What is the SMILES notation for [4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate?
The canonical SMILES for [4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate is CCCCc1ccc(C2CCC(OC(=O)/C=C/Cl)CC2)cc1F.
What is the InChIKey of [4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate?
The InChIKey is OURQCNKRKOXBAL-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H24ClFO2/c1-2-3-4-15-5-6-16(13-18(15)21)14-7-9-17(10-8-14)23-19(22)11-12-20/h5-6,11-14,17H,2-4,7-10H2,1H3/b12-11+.
What are the key properties of [4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate?
[4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate has a molecular weight of 338.85 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butyl-3-fluorophenyl)cyclohexyl] (E)-3-chloroprop-2-enoate is sourced from PubChem (CID 20615162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).