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

C22H20ClFO4 — CID 100766610

IUPACethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClFO4/c1-3-28-22(26)21-17(14-7-8-19(24)18(23)11-14)10-15(12-20(21)25)13-5-4-6-16(9-13)27-2/h4-9,11-12,17,21H,3,10H2,1-2H3/t17-,21-/m0/s1
InChIKeyNNBGSICNTVWMJM-UWJYYQICSA-N
MW402.85 g/mol
LogP4.81
Rot. Bonds5

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

ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 100766610) has the molecular formula C22H20ClFO4 and a molecular weight of 402.85 g/mol. Its IUPAC name is ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID100766610
Molecular FormulaC22H20ClFO4
Molecular Weight402.85 g/mol
Exact Mass402.10
IUPAC Nameethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClFO4/c1-3-28-22(26)21-17(14-7-8-19(24)18(23)11-14)10-15(12-20(21)25)13-5-4-6-16(9-13)27-2/h4-9,11-12,17,21H,3,10H2,1-2H3/t17-,21-/m0/s1
InChIKeyNNBGSICNTVWMJM-UWJYYQICSA-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,6S)-6-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124888463
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,6S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798625
ethyl 6-(3-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 86820216
ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 132587452
ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139245873
ethyl (1S,6R)-4-(3,5-dimethoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798518
ethyl (1R,6R)-6-(4-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798543
ethyl (1R,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798686
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 100766610) is ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is NNBGSICNTVWMJM-UWJYYQICSA-N. The full InChI is InChI=1S/C22H20ClFO4/c1-3-28-22(26)21-17(14-7-8-19(24)18(23)11-14)10-15(12-20(21)25)13-5-4-6-16(9-13)27-2/h4-9,11-12,17,21H,3,10H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-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 (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 100766610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).