bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate

C20H18N2O6 — CID 9010738

IUPACbis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
SMILESO=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C20H18N2O6/c23-17(21-15-7-3-1-4-8-15)13-27-19(25)11-12-20(26)28-14-18(24)22-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)(H,22,24)/b12-11+
InChIKeySVXFWFOOGRNAHV-VAWYXSNFSA-N
MW382.37 g/mol
LogP1.91
Rot. Bonds8

About bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate

bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate (PubChem CID 9010738) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
PubChem CID9010738
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namebis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
SMILESO=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C20H18N2O6/c23-17(21-15-7-3-1-4-8-15)13-27-19(25)11-12-20(26)28-14-18(24)22-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)(H,22,24)/b12-11+
InChIKeySVXFWFOOGRNAHV-VAWYXSNFSA-N
XLogP1.91
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
(2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate
CID 733137
2-aminooxy-N-phenylacetamide
CID 68980997
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828
(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41219123
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851838
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852106

Frequently Asked Questions

What is the IUPAC name of bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate?
The IUPAC name of bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate (CID 9010738) is bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate is O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccccc1)Nc1ccccc1.
What is the InChIKey of bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate?
The InChIKey is SVXFWFOOGRNAHV-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H18N2O6/c23-17(21-15-7-3-1-4-8-15)13-27-19(25)11-12-20(26)28-14-18(24)22-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)(H,22,24)/b12-11+.
What are the key properties of bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate?
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate has a molecular weight of 382.37 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate is sourced from PubChem (CID 9010738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).