dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate

C26H23N3O6 — CID 168568188

IUPACdimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccccc2)c1)C(=O)OC
InChIInChI=1S/C26H23N3O6/c1-34-23(30)16-22(26(33)35-2)27-21-14-17(24(31)28-19-9-5-3-6-10-19)13-18(15-21)25(32)29-20-11-7-4-8-12-20/h3-16,27H,1-2H3,(H,28,31)(H,29,32)/b22-16+
InChIKeyZSWDSTAMGUJILH-CJLVFECKSA-N
MW473.49 g/mol
LogP3.83
Rot. Bonds8

About dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate

dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate (PubChem CID 168568188) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate
PubChem CID168568188
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Namedimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccccc2)c1)C(=O)OC
InChIInChI=1S/C26H23N3O6/c1-34-23(30)16-22(26(33)35-2)27-21-14-17(24(31)28-19-9-5-3-6-10-19)13-18(15-21)25(32)29-20-11-7-4-8-12-20/h3-16,27H,1-2H3,(H,28,31)(H,29,32)/b22-16+
InChIKeyZSWDSTAMGUJILH-CJLVFECKSA-N
XLogP3.83
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
CID 790046
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate
CID 23278565
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
3,5-dibenzamido-N-phenylbenzamide
CID 17340966
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
CID 168569734
dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate
CID 168570732
4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid
CID 168568509

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate (CID 168568188) is dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccccc2)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate?
The InChIKey is ZSWDSTAMGUJILH-CJLVFECKSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-34-23(30)16-22(26(33)35-2)27-21-14-17(24(31)28-19-9-5-3-6-10-19)13-18(15-21)25(32)29-20-11-7-4-8-12-20/h3-16,27H,1-2H3,(H,28,31)(H,29,32)/b22-16+.
What are the key properties of dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate?
dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate has a molecular weight of 473.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate is sourced from PubChem (CID 168568188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).