dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate

C19H16Cl2N2O5 — CID 168569734

IUPACdimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)OC
InChIInChI=1S/C19H16Cl2N2O5/c1-27-17(24)10-16(19(26)28-2)22-12-4-6-13(7-5-12)23-18(25)14-8-3-11(20)9-15(14)21/h3-10,22H,1-2H3,(H,23,25)/b16-10+
InChIKeyCYSZTRYOMHOQTR-MHWRWJLKSA-N
MW423.25 g/mol
LogP3.89
Rot. Bonds6

About dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate

dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate (PubChem CID 168569734) has the molecular formula C19H16Cl2N2O5 and a molecular weight of 423.25 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
PubChem CID168569734
Molecular FormulaC19H16Cl2N2O5
Molecular Weight423.25 g/mol
Exact Mass422.04
IUPAC Namedimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)OC
InChIInChI=1S/C19H16Cl2N2O5/c1-27-17(24)10-16(19(26)28-2)22-12-4-6-13(7-5-12)23-18(25)14-8-3-11(20)9-15(14)21/h3-10,22H,1-2H3,(H,23,25)/b16-10+
InChIKeyCYSZTRYOMHOQTR-MHWRWJLKSA-N
XLogP3.89
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate
CID 168569299
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
N-(4-acetamidophenyl)-2,4-dichlorobenzamide
CID 786004
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate
CID 168566085
2,4-dichloro-N-(4-sulfanylphenyl)benzamide
CID 143459356
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
2,4-dichloro-N-[4-[(3,5-dimethylbenzoyl)amino]phenyl]benzamide
CID 2206480
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
2,4-dichloro-N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]benzamide
CID 42561530
dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate (CID 168569734) is dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate?
The InChIKey is CYSZTRYOMHOQTR-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H16Cl2N2O5/c1-27-17(24)10-16(19(26)28-2)22-12-4-6-13(7-5-12)23-18(25)14-8-3-11(20)9-15(14)21/h3-10,22H,1-2H3,(H,23,25)/b16-10+.
What are the key properties of dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate has a molecular weight of 423.25 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate is sourced from PubChem (CID 168569734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).