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

C20H16F2O3 — CID 139078700

IUPACmethyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1ccc(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/t17-,19-/m1/s1
InChIKeyJMBAMZSSUIMRCA-IEBWSBKVSA-N
MW342.34 g/mol
LogP3.89
Rot. Bonds3

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

methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 139078700) has the molecular formula C20H16F2O3 and a molecular weight of 342.34 g/mol. Its IUPAC name is methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID139078700
Molecular FormulaC20H16F2O3
Molecular Weight342.34 g/mol
Exact Mass342.11
IUPAC Namemethyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1ccc(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/t17-,19-/m1/s1
InChIKeyJMBAMZSSUIMRCA-IEBWSBKVSA-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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Related Compounds

ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl (1S,6S)-6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7086230
ethyl (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948
ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 5173480
ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3373639
ethyl (1R,6R)-4-(4-fluorophenyl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 41098733
ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3153501
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124888463
ethyl 6-[4-[2-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxocyclohexyl]phenyl]-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 53361110
ethyl (1R,6S)-6-(2-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124887697

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 139078700) is methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is JMBAMZSSUIMRCA-IEBWSBKVSA-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/t17-,19-/m1/s1.
What are the key properties of methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
methyl (1R,6S)-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 (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 139078700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).