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

C24H26O4 — CID 99802055

IUPACethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C24H26O4/c1-4-16-10-12-17(13-11-16)20-14-18(19-8-6-7-9-22(19)27-3)15-21(25)23(20)24(26)28-5-2/h6-13,15,20,23H,4-5,14H2,1-3H3/t20-,23-/m0/s1
InChIKeyFKNFFENXZNCHTK-REWPJTCUSA-N
MW378.47 g/mol
LogP4.58
Rot. Bonds6

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

ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 99802055) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID99802055
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Nameethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C24H26O4/c1-4-16-10-12-17(13-11-16)20-14-18(19-8-6-7-9-22(19)27-3)15-21(25)23(20)24(26)28-5-2/h6-13,15,20,23H,4-5,14H2,1-3H3/t20-,23-/m0/s1
InChIKeyFKNFFENXZNCHTK-REWPJTCUSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.58
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 (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 91653457
ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801492
ethyl (1R,6R)-4-(2-methoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124846593
ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 132587452
ethyl 6-(4-ethylphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4610323
ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
CID 99798640
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 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate
CID 151398790
ethyl (1S,6S)-6-(3-methoxyphenyl)-4-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124847248
ethyl 2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 71570355
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-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 99802055) is ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1ccc(CC)cc1.
What is the InChIKey of ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is FKNFFENXZNCHTK-REWPJTCUSA-N. The full InChI is InChI=1S/C24H26O4/c1-4-16-10-12-17(13-11-16)20-14-18(19-8-6-7-9-22(19)27-3)15-21(25)23(20)24(26)28-5-2/h6-13,15,20,23H,4-5,14H2,1-3H3/t20-,23-/m0/s1.
What are the key properties of ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 99802055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).