ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate

C14H13ClO4 — CID 139604107

IUPACethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(Cl)cc2)C1O
InChIInChI=1S/C14H13ClO4/c1-2-19-14(18)12-11(16)7-10(13(12)17)8-3-5-9(15)6-4-8/h3-7,12-13,17H,2H2,1H3
InChIKeyKCYXWXYNVZPPAF-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.85
Rot. Bonds3

About ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate

ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate (PubChem CID 139604107) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
PubChem CID139604107
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Nameethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(Cl)cc2)C1O
InChIInChI=1S/C14H13ClO4/c1-2-19-14(18)12-11(16)7-10(13(12)17)8-3-5-9(15)6-4-8/h3-7,12-13,17H,2H2,1H3
InChIKeyKCYXWXYNVZPPAF-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.85
H-Bond Donors ≤ 51
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)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948
ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42600183
ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate
CID 98136874
ethyl 2,6-dihydroxy-3,5-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 154155166
diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 86330629
diethyl 2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 72710280
ethyl (2R,4R,5R)-2,5-bis(4-chlorophenyl)-1,3-dioxolane-4-carboxylate
CID 23239564
ethyl 4-hydroxy-6-oxo-3-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-5-carboxylate
CID 10447754
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124888463
ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
CID 11031088
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
ethyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99872404

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate (CID 139604107) is ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(Cl)cc2)C1O.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is KCYXWXYNVZPPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-2-19-14(18)12-11(16)7-10(13(12)17)8-3-5-9(15)6-4-8/h3-7,12-13,17H,2H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate?
ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 139604107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).