2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane

C18H13Cl2FO2 — CID 139260233

IUPAC2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane
SMILESFc1ccc(C#CCOCC2OC2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H13Cl2FO2/c19-13-5-8-15(16(20)10-13)18-17(23-18)11-22-9-1-2-12-3-6-14(21)7-4-12/h3-8,10,17-18H,9,11H2
InChIKeyTXKWWSYKEMMJCY-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.64
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane

2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane (PubChem CID 139260233) has the molecular formula C18H13Cl2FO2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane
PubChem CID139260233
Molecular FormulaC18H13Cl2FO2
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane
SMILESFc1ccc(C#CCOCC2OC2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H13Cl2FO2/c19-13-5-8-15(16(20)10-13)18-17(23-18)11-22-9-1-2-12-3-6-14(21)7-4-12/h3-8,10,17-18H,9,11H2
InChIKeyTXKWWSYKEMMJCY-UHFFFAOYSA-N
XLogP4.64
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane (CID 139260233) is 2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane is Fc1ccc(C#CCOCC2OC2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane?
The InChIKey is TXKWWSYKEMMJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FO2/c19-13-5-8-15(16(20)10-13)18-17(23-18)11-22-9-1-2-12-3-6-14(21)7-4-12/h3-8,10,17-18H,9,11H2.
What are the key properties of 2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane?
2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane has a molecular weight of 351.20 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-[3-(4-fluorophenyl)prop-2-ynoxymethyl]oxirane is sourced from PubChem (CID 139260233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).