ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate

C18H18ClFO2 — CID 54062559

IUPACethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate
SMILESCCOC(=O)CC(C)(Cl)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18ClFO2/c1-3-22-17(21)12-18(2,19)15-8-4-13(5-9-15)14-6-10-16(20)11-7-14/h4-11H,3,12H2,1-2H3
InChIKeyMATJHEMBDIBKHQ-UHFFFAOYSA-N
MW320.79 g/mol
LogP4.90
Rot. Bonds5

About ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate

ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate (PubChem CID 54062559) has the molecular formula C18H18ClFO2 and a molecular weight of 320.79 g/mol. Its IUPAC name is ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate
PubChem CID54062559
Molecular FormulaC18H18ClFO2
Molecular Weight320.79 g/mol
Exact Mass320.10
IUPAC Nameethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate
SMILESCCOC(=O)CC(C)(Cl)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18ClFO2/c1-3-22-17(21)12-18(2,19)15-8-4-13(5-9-15)14-6-10-16(20)11-7-14/h4-11H,3,12H2,1-2H3
InChIKeyMATJHEMBDIBKHQ-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate?
The IUPAC name of ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate (CID 54062559) is ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate.
What is the SMILES notation for ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate?
The canonical SMILES for ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate is CCOC(=O)CC(C)(Cl)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate?
The InChIKey is MATJHEMBDIBKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFO2/c1-3-22-17(21)12-18(2,19)15-8-4-13(5-9-15)14-6-10-16(20)11-7-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate?
ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate has a molecular weight of 320.79 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-3-[4-(4-fluorophenyl)phenyl]butanoate is sourced from PubChem (CID 54062559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).