1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one

C14H15ClO3 — CID 105132223

IUPAC1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H15ClO3/c1-2-6-17-7-5-12(16)14-9-10-8-11(15)3-4-13(10)18-14/h3-4,8-9H,2,5-7H2,1H3
InChIKeyUJKAZZIIQDHGRW-UHFFFAOYSA-N
MW266.72 g/mol
LogP4.09
Rot. Bonds6

About 1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one

1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one (PubChem CID 105132223) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one
PubChem CID105132223
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H15ClO3/c1-2-6-17-7-5-12(16)14-9-10-8-11(15)3-4-13(10)18-14/h3-4,8-9H,2,5-7H2,1H3
InChIKeyUJKAZZIIQDHGRW-UHFFFAOYSA-N
XLogP4.09
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736824
3-ethoxy-1-(5-methyl-1-benzofuran-2-yl)propan-1-one
CID 105131900
3-amino-1-(5-chloro-1-benzofuran-2-yl)hexan-1-one
CID 114737318
1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one
CID 114736347
1-(5-chloro-1-benzofuran-2-yl)-2-(4-chlorophenoxy)ethanone
CID 115573243
4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one
CID 114737094
2-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylpentan-1-one
CID 114736238
1-(5-chloro-1-benzofuran-2-yl)-3-(ethylamino)butan-1-one
CID 114736502
propyl 4-[(5-chloro-1-benzofuran-2-carbonyl)amino]benzoate
CID 19240947
5-chloro-1-benzofuran-2-carboxylate
CID 6956015

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one?
The IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one (CID 105132223) is 1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one?
The canonical SMILES for 1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one is CCCOCCC(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one?
The InChIKey is UJKAZZIIQDHGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-2-6-17-7-5-12(16)14-9-10-8-11(15)3-4-13(10)18-14/h3-4,8-9H,2,5-7H2,1H3.
What are the key properties of 1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one?
1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one has a molecular weight of 266.72 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one is sourced from PubChem (CID 105132223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).