dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate

C19H15ClF2N2O5 — CID 168569299

IUPACdimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1)C(=O)OC
InChIInChI=1S/C19H15ClF2N2O5/c1-28-17(25)9-16(19(27)29-2)23-10-4-3-5-11(6-10)24-18(26)12-7-14(21)15(22)8-13(12)20/h3-9,23H,1-2H3,(H,24,26)/b16-9+
InChIKeyOVFYQCCNDGGXKJ-CXUHLZMHSA-N
MW424.79 g/mol
LogP3.51
Rot. Bonds6

About dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate

dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate (PubChem CID 168569299) has the molecular formula C19H15ClF2N2O5 and a molecular weight of 424.79 g/mol. Its IUPAC name is dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate
PubChem CID168569299
Molecular FormulaC19H15ClF2N2O5
Molecular Weight424.79 g/mol
Exact Mass424.06
IUPAC Namedimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1)C(=O)OC
InChIInChI=1S/C19H15ClF2N2O5/c1-28-17(25)9-16(19(27)29-2)23-10-4-3-5-11(6-10)24-18(26)12-7-14(21)15(22)8-13(12)20/h3-9,23H,1-2H3,(H,24,26)/b16-9+
InChIKeyOVFYQCCNDGGXKJ-CXUHLZMHSA-N
XLogP3.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.79
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
CID 168569734
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
2-chloro-4,5-difluoro-N-(3-hydroxyphenyl)benzamide
CID 78783752
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
2-chloro-N-[3-(dimethylsulfamoylamino)phenyl]-4,5-difluorobenzamide
CID 1250955
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate (CID 168569299) is dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate?
The InChIKey is OVFYQCCNDGGXKJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15ClF2N2O5/c1-28-17(25)9-16(19(27)29-2)23-10-4-3-5-11(6-10)24-18(26)12-7-14(21)15(22)8-13(12)20/h3-9,23H,1-2H3,(H,24,26)/b16-9+.
What are the key properties of dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate?
dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate has a molecular weight of 424.79 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate is sourced from PubChem (CID 168569299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).