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

C21H19NO3 — CID 126360915

IUPAC(E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C21H19NO3/c1-15(14-19(23)21-13-12-16(2)24-21)22-18-10-6-7-11-20(18)25-17-8-4-3-5-9-17/h3-14,22H,1-2H3/b15-14+
InChIKeyDFYVJYLLYIWZLI-CCEZHUSRSA-N
MW333.39 g/mol
LogP5.58
Rot. Bonds6

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

(E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one (PubChem CID 126360915) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one
PubChem CID126360915
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name(E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C21H19NO3/c1-15(14-19(23)21-13-12-16(2)24-21)22-18-10-6-7-11-20(18)25-17-8-4-3-5-9-17/h3-14,22H,1-2H3/b15-14+
InChIKeyDFYVJYLLYIWZLI-CCEZHUSRSA-N
XLogP5.58
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.39
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
N-(2-phenoxyphenyl)-2-phenylacetamide
CID 1121260
2-[(4-chlorophenyl)methylamino]-N-(2-phenoxyphenyl)acetamide
CID 108998186
3-(4-ethylphenoxy)-N-(2-phenoxyphenyl)propanamide
CID 108795900
(2E)-2-hydroxyimino-N-(2-phenoxyphenyl)propanamide
CID 176944152
N-(2-phenoxyphenyl)decanamide
CID 4091110
3-[(4-chlorophenyl)methylamino]-N-(2-phenoxyphenyl)propanamide
CID 109021922
2-methyl-N-(2-phenoxyphenyl)-1,3-oxazole-4-carboxamide
CID 30402981
N-(2-fluorophenyl)-5-methylfuran-2-carboxamide
CID 3297570
2-bromo-2-methyl-N-[2-(4-methylphenoxy)phenyl]propanamide
CID 114327448
N-(2-phenoxyphenyl)-2-(prop-2-enylamino)acetamide
CID 78908251
4-(acetamidomethyl)-N-(2-phenoxyphenyl)benzamide
CID 17417945

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one?
The IUPAC name of (E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one (CID 126360915) is (E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one?
The canonical SMILES for (E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one is C/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of (E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one?
The InChIKey is DFYVJYLLYIWZLI-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H19NO3/c1-15(14-19(23)21-13-12-16(2)24-21)22-18-10-6-7-11-20(18)25-17-8-4-3-5-9-17/h3-14,22H,1-2H3/b15-14+.
What are the key properties of (E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one?
(E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one has a molecular weight of 333.39 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methylfuran-2-yl)-3-(2-phenoxyanilino)but-2-en-1-one is sourced from PubChem (CID 126360915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).