1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one

C13H13ClO3 — CID 114726061

IUPAC1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one
SMILESCOC(C)CC(=O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H13ClO3/c1-8(16-2)6-11(15)12-7-9-4-3-5-10(14)13(9)17-12/h3-5,7-8H,6H2,1-2H3
InChIKeyADVUEIDEJFCRKP-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.69
Rot. Bonds4

About 1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one

1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one (PubChem CID 114726061) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one.

Molecular Properties

Compound Name1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one
PubChem CID114726061
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one
SMILESCOC(C)CC(=O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H13ClO3/c1-8(16-2)6-11(15)12-7-9-4-3-5-10(14)13(9)17-12/h3-5,7-8H,6H2,1-2H3
InChIKeyADVUEIDEJFCRKP-UHFFFAOYSA-N
XLogP3.69
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 7-chloro-1-benzofuran-2-carboxylate
CID 135394390
1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one
CID 115810703
4-amino-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736248
7-chloro-N-methyl-1-benzofuran-2-carboxamide
CID 84586183
7-chloro-N-(3-hydroxybutyl)-1-benzofuran-2-carboxamide
CID 111970426
3-amino-1-(7-methyl-1-benzofuran-2-yl)butan-1-one
CID 114736309
1-(7-chloro-1-benzofuran-2-yl)-2-hydroxy-2-phenylethanone
CID 103458183
1-(7-chloro-1-benzofuran-2-yl)-3-pyridin-4-ylpropan-1-one
CID 105133323
2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736660
2-(azetidin-3-yl)-1-(7-chloro-1-benzofuran-2-yl)ethanone
CID 114736812
4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736821
2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one
CID 114736967

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one?
The IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one (CID 114726061) is 1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one.
What is the SMILES notation for 1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one?
The canonical SMILES for 1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one is COC(C)CC(=O)c1cc2cccc(Cl)c2o1.
What is the InChIKey of 1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one?
The InChIKey is ADVUEIDEJFCRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-8(16-2)6-11(15)12-7-9-4-3-5-10(14)13(9)17-12/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one?
1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one has a molecular weight of 252.70 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one is sourced from PubChem (CID 114726061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).