[4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate

C17H14ClFO2 — CID 123550691

IUPAC[4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate
SMILESO=COC=C(CCc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C17H14ClFO2/c18-16-8-5-13(6-9-16)4-7-15(11-21-12-20)14-2-1-3-17(19)10-14/h1-3,5-6,8-12H,4,7H2
InChIKeyYRBNENYSPWCCOH-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.63
Rot. Bonds6

About [4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate

[4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate (PubChem CID 123550691) has the molecular formula C17H14ClFO2 and a molecular weight of 304.75 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate
PubChem CID123550691
Molecular FormulaC17H14ClFO2
Molecular Weight304.75 g/mol
Exact Mass304.07
IUPAC Name[4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate
SMILESO=COC=C(CCc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C17H14ClFO2/c18-16-8-5-13(6-9-16)4-7-15(11-21-12-20)14-2-1-3-17(19)10-14/h1-3,5-6,8-12H,4,7H2
InChIKeyYRBNENYSPWCCOH-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate?
The IUPAC name of [4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate (CID 123550691) is [4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate.
What is the SMILES notation for [4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate?
The canonical SMILES for [4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate is O=COC=C(CCc1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of [4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate?
The InChIKey is YRBNENYSPWCCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO2/c18-16-8-5-13(6-9-16)4-7-15(11-21-12-20)14-2-1-3-17(19)10-14/h1-3,5-6,8-12H,4,7H2.
What are the key properties of [4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate?
[4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate has a molecular weight of 304.75 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-(3-fluorophenyl)but-1-enyl] formate is sourced from PubChem (CID 123550691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).