methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate

C17H17NO4 — CID 118667836

IUPACmethyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cc(C)oc1-c1ccccc1
InChIInChI=1S/C17H17NO4/c1-12-11-14(16(22-12)13-7-4-3-5-8-13)17(20)18-10-6-9-15(19)21-2/h3-9,11H,10H2,1-2H3,(H,18,20)/b9-6+
InChIKeyLEWUQYFOEYIABS-RMKNXTFCSA-N
MW299.33 g/mol
LogP2.71
Rot. Bonds5

About methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate

methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate (PubChem CID 118667836) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate
PubChem CID118667836
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cc(C)oc1-c1ccccc1
InChIInChI=1S/C17H17NO4/c1-12-11-14(16(22-12)13-7-4-3-5-8-13)17(20)18-10-6-9-15(19)21-2/h3-9,11H,10H2,1-2H3,(H,18,20)/b9-6+
InChIKeyLEWUQYFOEYIABS-RMKNXTFCSA-N
XLogP2.71
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.71
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

methyl (E)-4-[(3-benzyl-1-methylpyrazole-4-carbonyl)amino]but-2-enoate
CID 167903378
methyl (E)-4-[(2-ethoxy-6-methylpyridine-3-carbonyl)amino]but-2-enoate
CID 146141917
methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate
CID 146141811
methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate
CID 154876872
methyl (E)-4-[[4-(2-hydroxyethoxy)benzoyl]amino]but-2-enoate
CID 146099757
methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate
CID 146099713
N-ethyl-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-2-phenylfuran-3-carboxamide
CID 95200847
methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate
CID 146076875
methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate
CID 101197009
methyl (E)-4-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]but-2-enoate
CID 146141937
methyl (E)-4-[(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]but-2-enoate
CID 146105972
(5-methyl-2-phenylfuran-3-yl)-thiophen-2-ylmethanone
CID 134835171

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate (CID 118667836) is methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1cc(C)oc1-c1ccccc1.
What is the InChIKey of methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate?
The InChIKey is LEWUQYFOEYIABS-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H17NO4/c1-12-11-14(16(22-12)13-7-4-3-5-8-13)17(20)18-10-6-9-15(19)21-2/h3-9,11H,10H2,1-2H3,(H,18,20)/b9-6+.
What are the key properties of methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate has a molecular weight of 299.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 118667836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).