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

C21H18ClFO3 — CID 3373639

IUPACethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1ccccc1Cl
InChIInChI=1S/C21H18ClFO3/c1-2-26-21(25)20-17(16-5-3-4-6-18(16)22)11-14(12-19(20)24)13-7-9-15(23)10-8-13/h3-10,12,17,20H,2,11H2,1H3
InChIKeyIFTRHYNJADMYPB-UHFFFAOYSA-N
MW372.82 g/mol
LogP4.80
Rot. Bonds4

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

ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 3373639) has the molecular formula C21H18ClFO3 and a molecular weight of 372.82 g/mol. Its IUPAC name is ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID3373639
Molecular FormulaC21H18ClFO3
Molecular Weight372.82 g/mol
Exact Mass372.09
IUPAC Nameethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1ccccc1Cl
InChIInChI=1S/C21H18ClFO3/c1-2-26-21(25)20-17(16-5-3-4-6-18(16)22)11-14(12-19(20)24)13-7-9-15(23)10-8-13/h3-10,12,17,20H,2,11H2,1H3
InChIKeyIFTRHYNJADMYPB-UHFFFAOYSA-N
XLogP4.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl (1R,6S)-6-(2-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124887697
ethyl (1R,6R)-4-(4-fluorophenyl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 41098733
ethyl (1S,6S)-6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7086230
ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948
ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 5173480
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124888463
ethyl (1S,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 41105802
ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 91653457
ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3153501
ethyl (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl (1R,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798686

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 3373639) is ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1ccccc1Cl.
What is the InChIKey of ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is IFTRHYNJADMYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFO3/c1-2-26-21(25)20-17(16-5-3-4-6-18(16)22)11-14(12-19(20)24)13-7-9-15(23)10-8-13/h3-10,12,17,20H,2,11H2,1H3.
What are the key properties of ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 372.82 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3373639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).