1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C23H21Cl2FO3 — CID 12783376

About 1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 12783376) has the molecular formula C23H21Cl2FO3 and a molecular weight of 435.32 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 12783376
• Molecular Formula: C23H21Cl2FO3
• Molecular Weight: 435.32 g/mol
• Exact Mass: 434.09
• IUPAC Name: 1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: C=CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)C)c1cccc(Oc2ccc(F)cc2)c1
• InChI: InChI=1S/C23H21Cl2FO3/c1-4-19(29-22(27)21-18(13-20(24)25)23(21,2)3)14-6-5-7-17(12-14)28-16-10-8-15(26)9-11-16/h4-13,18-19,21H,1H2,2-3H3
• InChIKey: VESJCMQHJJCOLK-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.32
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of 1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 12783376) is 1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for 1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for 1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is C=CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)C)c1cccc(Oc2ccc(F)cc2)c1.

What is the InChIKey of 1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is VESJCMQHJJCOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FO3/c1-4-19(29-22(27)21-18(13-20(24)25)23(21,2)3)14-6-5-7-17(12-14)28-16-10-8-15(26)9-11-16/h4-13,18-19,21H,1H2,2-3H3.

What are the key properties of 1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 435.32 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 12783376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).