methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate

C16H19NO4 — CID 146141922

IUPACmethyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1COc2cc(C)c(C)cc21
InChIInChI=1S/C16H19NO4/c1-10-7-12-13(9-21-14(12)8-11(10)2)16(19)17-6-4-5-15(18)20-3/h4-5,7-8,13H,6,9H2,1-3H3,(H,17,19)/b5-4+
InChIKeyVCKQSHHTQWSELS-SNAWJCMRSA-N
MW289.33 g/mol
LogP1.62
Rot. Bonds4

About methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate

methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate (PubChem CID 146141922) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate
PubChem CID146141922
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1COc2cc(C)c(C)cc21
InChIInChI=1S/C16H19NO4/c1-10-7-12-13(9-21-14(12)8-11(10)2)16(19)17-6-4-5-15(18)20-3/h4-5,7-8,13H,6,9H2,1-3H3,(H,17,19)/b5-4+
InChIKeyVCKQSHHTQWSELS-SNAWJCMRSA-N
XLogP1.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate (CID 146141922) is methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1COc2cc(C)c(C)cc21.
What is the InChIKey of methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate?
The InChIKey is VCKQSHHTQWSELS-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-7-12-13(9-21-14(12)8-11(10)2)16(19)17-6-4-5-15(18)20-3/h4-5,7-8,13H,6,9H2,1-3H3,(H,17,19)/b5-4+.
What are the key properties of methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate has a molecular weight of 289.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 146141922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).