methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate

C20H16F2O3 — CID 91440709

IUPACmethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C20H16F2O3/c1-25-20(24)19-17(13-4-8-16(22)9-5-13)10-14(11-18(19)23)12-2-6-15(21)7-3-12/h2-9,11,17,19H,10H2,1H3
InChIKeyJMBAMZSSUIMRCA-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.89
Rot. Bonds3

About methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate

methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 91440709) has the molecular formula C20H16F2O3 and a molecular weight of 342.34 g/mol. Its IUPAC name is methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID91440709
Molecular FormulaC20H16F2O3
Molecular Weight342.34 g/mol
Exact Mass342.11
IUPAC Namemethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C20H16F2O3/c1-25-20(24)19-17(13-4-8-16(22)9-5-13)10-14(11-18(19)23)12-2-6-15(21)7-3-12/h2-9,11,17,19H,10H2,1H3
InChIKeyJMBAMZSSUIMRCA-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.89
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 methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 91440709) is methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1ccc(F)cc1.
What is the InChIKey of methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is JMBAMZSSUIMRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O3/c1-25-20(24)19-17(13-4-8-16(22)9-5-13)10-14(11-18(19)23)12-2-6-15(21)7-3-12/h2-9,11,17,19H,10H2,1H3.
What are the key properties of methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 342.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 91440709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).