dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate

C18H16ClNO5 — CID 168566601

IUPACdimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Oc2ccccc2Cl)cc1)C(=O)OC
InChIInChI=1S/C18H16ClNO5/c1-23-17(21)11-15(18(22)24-2)20-12-7-9-13(10-8-12)25-16-6-4-3-5-14(16)19/h3-11,20H,1-2H3/b15-11+
InChIKeyALXSXEPOMVJLPA-RVDMUPIBSA-N
MW361.78 g/mol
LogP3.77
Rot. Bonds6

About dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate

dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate (PubChem CID 168566601) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate
PubChem CID168566601
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Namedimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Oc2ccccc2Cl)cc1)C(=O)OC
InChIInChI=1S/C18H16ClNO5/c1-23-17(21)11-15(18(22)24-2)20-12-7-9-13(10-8-12)25-16-6-4-3-5-14(16)19/h3-11,20H,1-2H3/b15-11+
InChIKeyALXSXEPOMVJLPA-RVDMUPIBSA-N
XLogP3.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide
CID 17488433
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
CID 168568896
dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate
CID 168569936
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
[4-(2-chlorophenoxy)phenyl]thiourea
CID 13275077
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
CID 168570210
dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
CID 168569734
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate (CID 168566601) is dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(Oc2ccccc2Cl)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate?
The InChIKey is ALXSXEPOMVJLPA-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-23-17(21)11-15(18(22)24-2)20-12-7-9-13(10-8-12)25-16-6-4-3-5-14(16)19/h3-11,20H,1-2H3/b15-11+.
What are the key properties of dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate?
dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate has a molecular weight of 361.78 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate is sourced from PubChem (CID 168566601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).