dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate

C20H23NO6 — CID 25017430

IUPACdimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C(=O)N(C(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H23NO6/c1-26-17(22)13-16(20(25)27-2)19(24)21(15-11-7-4-8-12-15)18(23)14-9-5-3-6-10-14/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3/b16-13+
InChIKeyMVPSJMYLRMZIGV-DTQAZKPQSA-N
MW373.41 g/mol
LogP2.26
Rot. Bonds5

About dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate

dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate (PubChem CID 25017430) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate
PubChem CID25017430
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namedimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C(=O)N(C(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H23NO6/c1-26-17(22)13-16(20(25)27-2)19(24)21(15-11-7-4-8-12-15)18(23)14-9-5-3-6-10-14/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3/b16-13+
InChIKeyMVPSJMYLRMZIGV-DTQAZKPQSA-N
XLogP2.26
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-2-oxo-5,6-diphenyl-1,2-dihydro-pyridine-3-carboxylic acid methyl ester
CID 10860149
methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
CID 44825784
Ethyl (1-benzoyl-4-piperidinylidene)acetate
CID 358294
4H-Pyrido(1,2-a)pyrimidine-3-carboxylic acid, 1,6,7,8,9,9a-hexahydro-1-benzoyl-6-methyl-4-oxo-, ethyl ester
CID 214586
Allyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
CID 53495090
Prop-2-enyl 1-benzoyl-3-fluoro-2-oxopyrrolidine-3-carboxylate
CID 89318149
ethyl (E,4S)-7-amino-4-benzamido-7-oxo-hept-2-enoate
CID 5271084
methyl (Z)-3-[4-(diethylcarbamoyl)phenyl]-2-fluoroprop-2-enoate
CID 177852540
[(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 15271140
dimethyl (e)-2-[(N-benzoyl-N-t-butylamino)carbonyl]-2-butenedioate
CID 102187379
dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
CID 102187381
ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
CID 102187383

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate (CID 25017430) is dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate is COC(=O)/C=C(/C(=O)OC)C(=O)N(C(=O)c1ccccc1)C1CCCCC1.
What is the InChIKey of dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate?
The InChIKey is MVPSJMYLRMZIGV-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H23NO6/c1-26-17(22)13-16(20(25)27-2)19(24)21(15-11-7-4-8-12-15)18(23)14-9-5-3-6-10-14/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3/b16-13+.
What are the key properties of dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate?
dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate has a molecular weight of 373.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[benzoyl(cyclohexyl)carbamoyl]but-2-enedioate is sourced from PubChem (CID 25017430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).