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

C22H21FO4 — CID 99801492

IUPACethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C22H21FO4/c1-3-27-22(25)21-18(14-7-6-8-16(23)11-14)12-15(13-19(21)24)17-9-4-5-10-20(17)26-2/h4-11,13,18,21H,3,12H2,1-2H3/t18-,21-/m0/s1
InChIKeyXRAWKYVGSWGGLT-RXVVDRJESA-N
MW368.40 g/mol
LogP4.15
Rot. Bonds5

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

ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 99801492) has the molecular formula C22H21FO4 and a molecular weight of 368.40 g/mol. Its IUPAC name is ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID99801492
Molecular FormulaC22H21FO4
Molecular Weight368.40 g/mol
Exact Mass368.14
IUPAC Nameethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C22H21FO4/c1-3-27-22(25)21-18(14-7-6-8-16(23)11-14)12-15(13-19(21)24)17-9-4-5-10-20(17)26-2/h4-11,13,18,21H,3,12H2,1-2H3/t18-,21-/m0/s1
InChIKeyXRAWKYVGSWGGLT-RXVVDRJESA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
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,6R)-4-(2-methoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124846593
ethyl (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 132587452
ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99802055
ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 91653457
ethyl (1S,6S)-6-(3-methoxyphenyl)-4-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124847248
ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 41098744
ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
CID 99798552
ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate
CID 151398790
ethyl 2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 71570355
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 99801492) is ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is XRAWKYVGSWGGLT-RXVVDRJESA-N. The full InChI is InChI=1S/C22H21FO4/c1-3-27-22(25)21-18(14-7-6-8-16(23)11-14)12-15(13-19(21)24)17-9-4-5-10-20(17)26-2/h4-11,13,18,21H,3,12H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 368.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 99801492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).