(2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide

C15H18ClNO3 — CID 97309161

IUPAC(2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide
SMILESC=CCCO[C@@H](C)C(=O)Nc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H18ClNO3/c1-3-4-6-19-10(2)15(18)17-13-9-12(16)8-11-5-7-20-14(11)13/h3,8-10H,1,4-7H2,2H3,(H,17,18)/t10-/m0/s1
InChIKeyJHWYMIJJBQUJLC-JTQLQIEISA-N
MW295.77 g/mol
LogP3.19
Rot. Bonds6

About (2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide

(2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide (PubChem CID 97309161) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is (2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide
PubChem CID97309161
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name(2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide
SMILESC=CCCO[C@@H](C)C(=O)Nc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H18ClNO3/c1-3-4-6-19-10(2)15(18)17-13-9-12(16)8-11-5-7-20-14(11)13/h3,8-10H,1,4-7H2,2H3,(H,17,18)/t10-/m0/s1
InChIKeyJHWYMIJJBQUJLC-JTQLQIEISA-N
XLogP3.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide?
The IUPAC name of (2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide (CID 97309161) is (2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide.
What is the SMILES notation for (2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide?
The canonical SMILES for (2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide is C=CCCO[C@@H](C)C(=O)Nc1cc(Cl)cc2c1OCC2.
What is the InChIKey of (2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide?
The InChIKey is JHWYMIJJBQUJLC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-3-4-6-19-10(2)15(18)17-13-9-12(16)8-11-5-7-20-14(11)13/h3,8-10H,1,4-7H2,2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide?
(2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide has a molecular weight of 295.77 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enoxy-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)propanamide is sourced from PubChem (CID 97309161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).