dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate

C19H19NO4 — CID 168569545

IUPACdimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(-c2ccccc2C)c1)C(=O)OC
InChIInChI=1S/C19H19NO4/c1-13-7-4-5-10-16(13)14-8-6-9-15(11-14)20-17(19(22)24-3)12-18(21)23-2/h4-12,20H,1-3H3/b17-12+
InChIKeyJSCQPYPRKMNWPH-SFQUDFHCSA-N
MW325.36 g/mol
LogP3.30
Rot. Bonds5

About dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate

dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate (PubChem CID 168569545) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
PubChem CID168569545
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namedimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(-c2ccccc2C)c1)C(=O)OC
InChIInChI=1S/C19H19NO4/c1-13-7-4-5-10-16(13)14-8-6-9-15(11-14)20-17(19(22)24-3)12-18(21)23-2/h4-12,20H,1-3H3/b17-12+
InChIKeyJSCQPYPRKMNWPH-SFQUDFHCSA-N
XLogP3.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate (CID 168569545) is dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc(-c2ccccc2C)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate?
The InChIKey is JSCQPYPRKMNWPH-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13-7-4-5-10-16(13)14-8-6-9-15(11-14)20-17(19(22)24-3)12-18(21)23-2/h4-12,20H,1-3H3/b17-12+.
What are the key properties of dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate has a molecular weight of 325.36 g/mol, XLogP of 3.30, 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-(2-methylphenyl)anilino]but-2-enedioate is sourced from PubChem (CID 168569545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).