1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one

C16H19ClO2 — CID 115808509

IUPAC1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H19ClO2/c1-3-5-6-11(4-2)16(18)15-10-12-9-13(17)7-8-14(12)19-15/h7-11H,3-6H2,1-2H3
InChIKeyKOQIKVIVNNULPY-UHFFFAOYSA-N
MW278.78 g/mol
LogP5.49
Rot. Bonds6

About 1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one

1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one (PubChem CID 115808509) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one
PubChem CID115808509
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H19ClO2/c1-3-5-6-11(4-2)16(18)15-10-12-9-13(17)7-8-14(12)19-15/h7-11H,3-6H2,1-2H3
InChIKeyKOQIKVIVNNULPY-UHFFFAOYSA-N
XLogP5.49
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.78
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-1-(5-chloro-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 114737402
2-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylpentan-1-one
CID 114736238
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
3-amino-1-(5-chloro-1-benzofuran-2-yl)hexan-1-one
CID 114737318
4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736824
2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one
CID 114737306
3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 114737160
4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
N-(2-butoxyphenyl)-5-chloro-1-benzofuran-2-carboxamide
CID 19240940
1-(5-chloro-1-benzofuran-2-yl)-N,2-diethylhexan-1-amine
CID 105045797
1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one
CID 105132223

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one?
The IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one (CID 115808509) is 1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one?
The canonical SMILES for 1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one is CCCCC(CC)C(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one?
The InChIKey is KOQIKVIVNNULPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-3-5-6-11(4-2)16(18)15-10-12-9-13(17)7-8-14(12)19-15/h7-11H,3-6H2,1-2H3.
What are the key properties of 1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one?
1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one has a molecular weight of 278.78 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one is sourced from PubChem (CID 115808509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).