(E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one

C17H19NO2 — CID 126367531

IUPAC(E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one
SMILESCCc1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1
InChIInChI=1S/C17H19NO2/c1-4-14-6-8-15(9-7-14)18-12(2)11-16(19)17-10-5-13(3)20-17/h5-11,18H,4H2,1-3H3/b12-11+
InChIKeyFTXYRFBSHOMFAO-VAWYXSNFSA-N
MW269.34 g/mol
LogP4.35
Rot. Bonds5

About (E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one

(E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one (PubChem CID 126367531) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one
PubChem CID126367531
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one
SMILESCCc1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1
InChIInChI=1S/C17H19NO2/c1-4-14-6-8-15(9-7-14)18-12(2)11-16(19)17-10-5-13(3)20-17/h5-11,18H,4H2,1-3H3/b12-11+
InChIKeyFTXYRFBSHOMFAO-VAWYXSNFSA-N
XLogP4.35
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one
CID 126349278
(E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one
CID 126363481
2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 126359238
2-(4-ethylphenyl)-1-(5-methylfuran-2-yl)ethanone
CID 114963390
(E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one
CID 126360915
5-methyl-N-[4-(propylaminomethyl)phenyl]furan-2-carboxamide
CID 106910296
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
N-[2-(4-chloroanilino)-2-oxoethyl]-5-methylfuran-2-carboxamide
CID 47109152
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
1-(4-ethylphenyl)-3-methylurea
CID 54250791
N-(4-ethylphenyl)-2-phenylacetamide
CID 2684383

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one?
The IUPAC name of (E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one (CID 126367531) is (E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one is CCc1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1.
What is the InChIKey of (E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one?
The InChIKey is FTXYRFBSHOMFAO-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H19NO2/c1-4-14-6-8-15(9-7-14)18-12(2)11-16(19)17-10-5-13(3)20-17/h5-11,18H,4H2,1-3H3/b12-11+.
What are the key properties of (E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one?
(E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one has a molecular weight of 269.34 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one is sourced from PubChem (CID 126367531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).