dimethyl (E)-2-(3-phenylanilino)but-2-enedioate

C18H17NO4 — CID 14626592

IUPACdimethyl (E)-2-(3-phenylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(-c2ccccc2)c1)C(=O)OC
InChIInChI=1S/C18H17NO4/c1-22-17(20)12-16(18(21)23-2)19-15-10-6-9-14(11-15)13-7-4-3-5-8-13/h3-12,19H,1-2H3/b16-12+
InChIKeyOQDCQNZITXTFPW-FOWTUZBSSA-N
MW311.34 g/mol
LogP3.00
Rot. Bonds5

About dimethyl (E)-2-(3-phenylanilino)but-2-enedioate

dimethyl (E)-2-(3-phenylanilino)but-2-enedioate (PubChem CID 14626592) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is dimethyl (E)-2-(3-phenylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-phenylanilino)but-2-enedioate
PubChem CID14626592
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namedimethyl (E)-2-(3-phenylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(-c2ccccc2)c1)C(=O)OC
InChIInChI=1S/C18H17NO4/c1-22-17(20)12-16(18(21)23-2)19-15-10-6-9-14(11-15)13-7-4-3-5-8-13/h3-12,19H,1-2H3/b16-12+
InChIKeyOQDCQNZITXTFPW-FOWTUZBSSA-N
XLogP3.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
CID 168570222
dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
CID 168570535
dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568180
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-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate
CID 168568188
dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate
CID 168569780
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
CID 168570403
dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate
CID 168566777
dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
CID 168566704

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-phenylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-phenylanilino)but-2-enedioate (CID 14626592) is dimethyl (E)-2-(3-phenylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-phenylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-phenylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cccc(-c2ccccc2)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(3-phenylanilino)but-2-enedioate?
The InChIKey is OQDCQNZITXTFPW-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-17(20)12-16(18(21)23-2)19-15-10-6-9-14(11-15)13-7-4-3-5-8-13/h3-12,19H,1-2H3/b16-12+.
What are the key properties of dimethyl (E)-2-(3-phenylanilino)but-2-enedioate?
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate has a molecular weight of 311.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3-phenylanilino)but-2-enedioate is sourced from PubChem (CID 14626592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).