1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one

C14H15ClO2 — CID 115810703

IUPAC1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C14H15ClO2/c1-3-9(4-2)13(16)12-8-10-6-5-7-11(15)14(10)17-12/h5-9H,3-4H2,1-2H3
InChIKeyNMMIBTJNFVQKNZ-UHFFFAOYSA-N
MW250.72 g/mol
LogP4.71
Rot. Bonds4

About 1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one

1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one (PubChem CID 115810703) has the molecular formula C14H15ClO2 and a molecular weight of 250.72 g/mol. Its IUPAC name is 1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one
PubChem CID115810703
Molecular FormulaC14H15ClO2
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Name1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C14H15ClO2/c1-3-9(4-2)13(16)12-8-10-6-5-7-11(15)14(10)17-12/h5-9H,3-4H2,1-2H3
InChIKeyNMMIBTJNFVQKNZ-UHFFFAOYSA-N
XLogP4.71
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736660
(Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one
CID 103447457
1-(7-chloro-1-benzofuran-2-yl)-2-hydroxy-2-phenylethanone
CID 103458183
2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one
CID 114736967
7-chloro-N-methyl-1-benzofuran-2-carboxamide
CID 84586183
propan-2-yl 7-chloro-1-benzofuran-2-carboxylate
CID 135394390
1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one
CID 114726061
7-chloro-N-(3-hydroxybutyl)-1-benzofuran-2-carboxamide
CID 111970426
(4-bromophenyl)-(7-chloro-1-benzofuran-2-yl)methanone
CID 112614525
4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736821
(7-chloro-1-benzofuran-2-yl)-(2,3-dimethylphenyl)methanone
CID 115810708
4-amino-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736248

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one?
The IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one (CID 115810703) is 1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1cc2cccc(Cl)c2o1.
What is the InChIKey of 1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one?
The InChIKey is NMMIBTJNFVQKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2/c1-3-9(4-2)13(16)12-8-10-6-5-7-11(15)14(10)17-12/h5-9H,3-4H2,1-2H3.
What are the key properties of 1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one?
1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one has a molecular weight of 250.72 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one is sourced from PubChem (CID 115810703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).