dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate

C14H17ClN2O4 — CID 168566312

IUPACdimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N(C)C)c(Cl)c1)C(=O)OC
InChIInChI=1S/C14H17ClN2O4/c1-17(2)12-6-5-9(7-10(12)15)16-11(14(19)21-4)8-13(18)20-3/h5-8,16H,1-4H3/b11-8+
InChIKeyJDALAWHWELBJBO-DHZHZOJOSA-N
MW312.75 g/mol
LogP2.05
Rot. Bonds5

About dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate

dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate (PubChem CID 168566312) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
PubChem CID168566312
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Namedimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N(C)C)c(Cl)c1)C(=O)OC
InChIInChI=1S/C14H17ClN2O4/c1-17(2)12-6-5-9(7-10(12)15)16-11(14(19)21-4)8-13(18)20-3/h5-8,16H,1-4H3/b11-8+
InChIKeyJDALAWHWELBJBO-DHZHZOJOSA-N
XLogP2.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
CID 168569734
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate (CID 168566312) is dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(N(C)C)c(Cl)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate?
The InChIKey is JDALAWHWELBJBO-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-17(2)12-6-5-9(7-10(12)15)16-11(14(19)21-4)8-13(18)20-3/h5-8,16H,1-4H3/b11-8+.
What are the key properties of dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate?
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate has a molecular weight of 312.75 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate is sourced from PubChem (CID 168566312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).