prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate

C17H13Cl2FO3 — CID 91681936

IUPACprop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate
SMILESC=CCOC(=O)c1ccc(OCc2ccc(F)cc2Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2FO3/c1-2-7-22-17(21)11-4-6-16(15(19)8-11)23-10-12-3-5-13(20)9-14(12)18/h2-6,8-9H,1,7,10H2
InChIKeyVMJAQWDJPHLZDC-UHFFFAOYSA-N
MW355.19 g/mol
LogP5.05
Rot. Bonds6

About prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate

prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate (PubChem CID 91681936) has the molecular formula C17H13Cl2FO3 and a molecular weight of 355.19 g/mol. Its IUPAC name is prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate
PubChem CID91681936
Molecular FormulaC17H13Cl2FO3
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Nameprop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate
SMILESC=CCOC(=O)c1ccc(OCc2ccc(F)cc2Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2FO3/c1-2-7-22-17(21)11-4-6-16(15(19)8-11)23-10-12-3-5-13(20)9-14(12)18/h2-6,8-9H,1,7,10H2
InChIKeyVMJAQWDJPHLZDC-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.19
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate?
The IUPAC name of prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate (CID 91681936) is prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate is C=CCOC(=O)c1ccc(OCc2ccc(F)cc2Cl)c(Cl)c1.
What is the InChIKey of prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate?
The InChIKey is VMJAQWDJPHLZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FO3/c1-2-7-22-17(21)11-4-6-16(15(19)8-11)23-10-12-3-5-13(20)9-14(12)18/h2-6,8-9H,1,7,10H2.
What are the key properties of prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate?
prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate has a molecular weight of 355.19 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 91681936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).