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

C21H18F2O3 — CID 7104570

IUPACethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H18F2O3/c1-2-26-21(25)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)24)13-3-7-16(22)8-4-13/h3-10,12,18,20H,2,11H2,1H3/t18-,20+/m1/s1
InChIKeyNUWVCJVPVQOPRQ-QUCCMNQESA-N
MW356.37 g/mol
LogP4.28
Rot. Bonds4

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

ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 7104570) has the molecular formula C21H18F2O3 and a molecular weight of 356.37 g/mol. Its IUPAC name is ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID7104570
Molecular FormulaC21H18F2O3
Molecular Weight356.37 g/mol
Exact Mass356.12
IUPAC Nameethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H18F2O3/c1-2-26-21(25)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)24)13-3-7-16(22)8-4-13/h3-10,12,18,20H,2,11H2,1H3/t18-,20+/m1/s1
InChIKeyNUWVCJVPVQOPRQ-QUCCMNQESA-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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Related Compounds

ethyl (1S,6S)-6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7086230
methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139078700
ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948
ethyl (1R,6R)-4-(4-fluorophenyl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 41098733
ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3373639
ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3153501
ethyl (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 5173480
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 (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate
CID 53361109

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 7104570) is ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is NUWVCJVPVQOPRQ-QUCCMNQESA-N. The full InChI is InChI=1S/C21H18F2O3/c1-2-26-21(25)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)24)13-3-7-16(22)8-4-13/h3-10,12,18,20H,2,11H2,1H3/t18-,20+/m1/s1.
What are the key properties of ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-4,6-bis(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 (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7104570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).