ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate

C17H17Cl2NO6 — CID 88544972

IUPACethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(O)(c2ccc([N+](=O)[O-])cc2)CC1C=C(Cl)Cl
InChIInChI=1S/C17H17Cl2NO6/c1-2-26-16(22)15-10(7-14(18)19)8-17(23,9-13(15)21)11-3-5-12(6-4-11)20(24)25/h3-7,10,15,23H,2,8-9H2,1H3
InChIKeyJOTOJFYGODUESK-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate

ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate (PubChem CID 88544972) has the molecular formula C17H17Cl2NO6 and a molecular weight of 402.23 g/mol. Its IUPAC name is ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate
PubChem CID88544972
Molecular FormulaC17H17Cl2NO6
Molecular Weight402.23 g/mol
Exact Mass401.04
IUPAC Nameethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(O)(c2ccc([N+](=O)[O-])cc2)CC1C=C(Cl)Cl
InChIInChI=1S/C17H17Cl2NO6/c1-2-26-16(22)15-10(7-14(18)19)8-17(23,9-13(15)21)11-3-5-12(6-4-11)20(24)25/h3-7,10,15,23H,2,8-9H2,1H3
InChIKeyJOTOJFYGODUESK-UHFFFAOYSA-N
XLogP3.26
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 6579319
ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 67991837
ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
CID 75946127
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
bis(2-methylpropyl) (1R,2S,3R,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 98345665
ethyl 6-(3-chlorophenyl)-4-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 10982243
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
ethyl (4S,5S)-2-(4-formylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29159555
ethyl (4S)-5-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 7031969

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate (CID 88544972) is ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate is CCOC(=O)C1C(=O)CC(O)(c2ccc([N+](=O)[O-])cc2)CC1C=C(Cl)Cl.
What is the InChIKey of ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate?
The InChIKey is JOTOJFYGODUESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO6/c1-2-26-16(22)15-10(7-14(18)19)8-17(23,9-13(15)21)11-3-5-12(6-4-11)20(24)25/h3-7,10,15,23H,2,8-9H2,1H3.
What are the key properties of ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate?
ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate has a molecular weight of 402.23 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 88544972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).