1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one

C12H11ClO2 — CID 103453608

IUPAC1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
SMILESC=CC(=O)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C12H11ClO2/c1-2-11(14)7-9-6-10(13)5-8-3-4-15-12(8)9/h2,5-6H,1,3-4,7H2
InChIKeyFDFCGLNVPTYINM-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.57
Rot. Bonds3

About 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one (PubChem CID 103453608) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
PubChem CID103453608
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
SMILESC=CC(=O)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C12H11ClO2/c1-2-11(14)7-9-6-10(13)5-8-3-4-15-12(8)9/h2,5-6H,1,3-4,7H2
InChIKeyFDFCGLNVPTYINM-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641806
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one
CID 115796413
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(ethylamino)propan-2-one
CID 116562535
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554886
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid
CID 113403387
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-chloro-2-methylphenyl)ethanone
CID 115796449
3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one
CID 116557022
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methylimidazol-4-yl)ethanone
CID 107977318
6-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one
CID 116613481
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566712
1-(3-bromo-5-methylphenyl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796534
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one
CID 116558182

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one (CID 103453608) is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one is C=CC(=O)Cc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one?
The InChIKey is FDFCGLNVPTYINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-2-11(14)7-9-6-10(13)5-8-3-4-15-12(8)9/h2,5-6H,1,3-4,7H2.
What are the key properties of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one?
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one has a molecular weight of 222.67 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one is sourced from PubChem (CID 103453608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).