ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C21H20FNO3 — CID 1266865

IUPACethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C21H20FNO3/c1-2-26-21(25)20-16(14-8-4-3-5-9-14)12-15(13-19(20)24)23-18-11-7-6-10-17(18)22/h3-11,13,16,20,23H,2,12H2,1H3/t16-,20-/m0/s1
InChIKeyZPJLFOUFRGXAEH-JXFKEZNVSA-N
MW353.39 g/mol
LogP4.06
Rot. Bonds5

About ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 1266865) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID1266865
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Nameethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C21H20FNO3/c1-2-26-21(25)20-16(14-8-4-3-5-9-14)12-15(13-19(20)24)23-18-11-7-6-10-17(18)22/h3-11,13,16,20,23H,2,12H2,1H3/t16-,20-/m0/s1
InChIKeyZPJLFOUFRGXAEH-JXFKEZNVSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 1267091
ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42600183
ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 1267087
ethyl 2-oxo-6-phenyl-4-(2-phenylethenyl)cyclohex-3-ene-1-carboxylate
CID 2842470
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
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)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
ethyl (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl (1R,6S)-4-[2-(furan-2-yl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 163018052
ethyl (1R,6R)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7690094
ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
CID 11212031

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 1266865) is ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2F)C[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is ZPJLFOUFRGXAEH-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-2-26-21(25)20-16(14-8-4-3-5-9-14)12-15(13-19(20)24)23-18-11-7-6-10-17(18)22/h3-11,13,16,20,23H,2,12H2,1H3/t16-,20-/m0/s1.
What are the key properties of ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 1266865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).