ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate

C18H24N2O4 — CID 5379118

IUPACethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1ccc(N/C(C)=C/C(=O)OCC)cc1
InChIInChI=1S/C18H24N2O4/c1-5-23-17(21)11-13(3)19-15-7-9-16(10-8-15)20-14(4)12-18(22)24-6-2/h7-12,19-20H,5-6H2,1-4H3/b13-11+,14-12+
InChIKeyVDDKEHPFFQSCQG-PHEQNACWSA-N
MW332.40 g/mol
LogP3.44
Rot. Bonds8

About ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate

ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate (PubChem CID 5379118) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
PubChem CID5379118
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1ccc(N/C(C)=C/C(=O)OCC)cc1
InChIInChI=1S/C18H24N2O4/c1-5-23-17(21)11-13(3)19-15-7-9-16(10-8-15)20-14(4)12-18(22)24-6-2/h7-12,19-20H,5-6H2,1-4H3/b13-11+,14-12+
InChIKeyVDDKEHPFFQSCQG-PHEQNACWSA-N
XLogP3.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate with MolForge

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Related Compounds

ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate
CID 70457432
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
CID 14383551
ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate
CID 5152071
ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate
CID 3279550
ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
CID 100940925
[1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride
CID 2763884
ethyl (Z)-3-(4-acetamidophenyl)-3-phenylprop-2-enoate
CID 11120432
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate
CID 737874
(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
[(4-methylbenzoyl)amino] (Z)-3-(4-methylanilino)but-2-enoate
CID 18530198

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate (CID 5379118) is ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate is CCOC(=O)/C=C(\C)Nc1ccc(N/C(C)=C/C(=O)OCC)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate?
The InChIKey is VDDKEHPFFQSCQG-PHEQNACWSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-5-23-17(21)11-13(3)19-15-7-9-16(10-8-15)20-14(4)12-18(22)24-6-2/h7-12,19-20H,5-6H2,1-4H3/b13-11+,14-12+.
What are the key properties of ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate?
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate has a molecular weight of 332.40 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate is sourced from PubChem (CID 5379118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).