(E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide

C14H17NO3 — CID 42656668

IUPAC(E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCC1Cc2cc(OC)ccc2O1
InChIInChI=1S/C14H17NO3/c1-3-4-14(16)15-9-12-8-10-7-11(17-2)5-6-13(10)18-12/h3-7,12H,8-9H2,1-2H3,(H,15,16)/b4-3+
InChIKeyZYRJBLFPRSUZET-ONEGZZNKSA-N
MW247.29 g/mol
LogP1.69
Rot. Bonds4

About (E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide

(E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide (PubChem CID 42656668) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide
PubChem CID42656668
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCC1Cc2cc(OC)ccc2O1
InChIInChI=1S/C14H17NO3/c1-3-4-14(16)15-9-12-8-10-7-11(17-2)5-6-13(10)18-12/h3-7,12H,8-9H2,1-2H3,(H,15,16)/b4-3+
InChIKeyZYRJBLFPRSUZET-ONEGZZNKSA-N
XLogP1.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide?
The IUPAC name of (E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide (CID 42656668) is (E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide is C/C=C/C(=O)NCC1Cc2cc(OC)ccc2O1.
What is the InChIKey of (E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide?
The InChIKey is ZYRJBLFPRSUZET-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-14(16)15-9-12-8-10-7-11(17-2)5-6-13(10)18-12/h3-7,12H,8-9H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of (E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide?
(E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide has a molecular weight of 247.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide is sourced from PubChem (CID 42656668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).