ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

C22H20ClFO4 — CID 132587452

IUPACethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccccc2OC)CC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClFO4/c1-3-28-22(26)21-16(13-8-9-18(24)17(23)11-13)10-14(12-19(21)25)15-6-4-5-7-20(15)27-2/h4-9,11-12,16,21H,3,10H2,1-2H3
InChIKeyXYULVAXKSJSLBJ-UHFFFAOYSA-N
MW402.85 g/mol
LogP4.81
Rot. Bonds5

About ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 132587452) has the molecular formula C22H20ClFO4 and a molecular weight of 402.85 g/mol. Its IUPAC name is ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID132587452
Molecular FormulaC22H20ClFO4
Molecular Weight402.85 g/mol
Exact Mass402.10
IUPAC Nameethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccccc2OC)CC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClFO4/c1-3-28-22(26)21-16(13-8-9-18(24)17(23)11-13)10-14(12-19(21)25)15-6-4-5-7-20(15)27-2/h4-9,11-12,16,21H,3,10H2,1-2H3
InChIKeyXYULVAXKSJSLBJ-UHFFFAOYSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.81
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 (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801492
ethyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99872404
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99872406
ethyl (1R,6R)-4-(2-methoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124846593
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124888463
ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 100766610
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 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 86805893
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 132587452) is ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccccc2OC)CC1c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is XYULVAXKSJSLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFO4/c1-3-28-22(26)21-16(13-8-9-18(24)17(23)11-13)10-14(12-19(21)25)15-6-4-5-7-20(15)27-2/h4-9,11-12,16,21H,3,10H2,1-2H3.
What are the key properties of ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 402.85 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 132587452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).