dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate

C22H18Cl2N2O5 — CID 139267485

IUPACdimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)NC(c2ccc(Cl)cc2)C(C#N)(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2N2O5/c1-30-20(28)16-17(12-3-7-14(23)8-4-12)22(11-25,21(29)31-2)18(26-19(16)27)13-5-9-15(24)10-6-13/h3-10,16-18H,1-2H3,(H,26,27)
InChIKeyOMUKUZZGEILUKA-UHFFFAOYSA-N
MW461.30 g/mol
LogP3.42
Rot. Bonds4

About dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate

dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate (PubChem CID 139267485) has the molecular formula C22H18Cl2N2O5 and a molecular weight of 461.30 g/mol. Its IUPAC name is dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate
PubChem CID139267485
Molecular FormulaC22H18Cl2N2O5
Molecular Weight461.30 g/mol
Exact Mass460.06
IUPAC Namedimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)NC(c2ccc(Cl)cc2)C(C#N)(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2N2O5/c1-30-20(28)16-17(12-3-7-14(23)8-4-12)22(11-25,21(29)31-2)18(26-19(16)27)13-5-9-15(24)10-6-13/h3-10,16-18H,1-2H3,(H,26,27)
InChIKeyOMUKUZZGEILUKA-UHFFFAOYSA-N
XLogP3.42
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate
CID 24798988
methyl (3R,4R)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1389946
methyl (3S)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456588
methyl (1S,2S,4S,5R,6S)-4-(4-chlorophenyl)-6-cyano-1,5-diphenyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 138979250
dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 74464637
methyl (1R,2S,3R,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824402
methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40909641
dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate
CID 11453600
methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate
CID 102297519
dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
methyl 3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 4313686

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate (CID 139267485) is dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate is COC(=O)C1C(=O)NC(c2ccc(Cl)cc2)C(C#N)(C(=O)OC)C1c1ccc(Cl)cc1.
What is the InChIKey of dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate?
The InChIKey is OMUKUZZGEILUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5/c1-30-20(28)16-17(12-3-7-14(23)8-4-12)22(11-25,21(29)31-2)18(26-19(16)27)13-5-9-15(24)10-6-13/h3-10,16-18H,1-2H3,(H,26,27).
What are the key properties of dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate?
dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate has a molecular weight of 461.30 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate is sourced from PubChem (CID 139267485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).