ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate

C21H18F2O3 — CID 3592157

IUPACethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1cccc(F)c1
InChIInChI=1S/C21H18F2O3/c1-2-26-21(25)20-18(14-4-3-5-17(23)10-14)11-15(12-19(20)24)13-6-8-16(22)9-7-13/h3-10,12,18,20H,2,11H2,1H3
InChIKeyHFUFUUQCFHQVCX-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.28
Rot. Bonds4

About ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 3592157) has the molecular formula C21H18F2O3 and a molecular weight of 356.37 g/mol. Its IUPAC name is ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID3592157
Molecular FormulaC21H18F2O3
Molecular Weight356.37 g/mol
Exact Mass356.12
IUPAC Nameethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1cccc(F)c1
InChIInChI=1S/C21H18F2O3/c1-2-26-21(25)20-18(14-4-3-5-17(23)10-14)11-15(12-19(20)24)13-6-8-16(22)9-7-13/h3-10,12,18,20H,2,11H2,1H3
InChIKeyHFUFUUQCFHQVCX-UHFFFAOYSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 3592157) is ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1cccc(F)c1.
What is the InChIKey of ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is HFUFUUQCFHQVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O3/c1-2-26-21(25)20-18(14-4-3-5-17(23)10-14)11-15(12-19(20)24)13-6-8-16(22)9-7-13/h3-10,12,18,20H,2,11H2,1H3.
What are the key properties of ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3592157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).