(Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one

C14H13ClO2 — CID 103447457

IUPAC(Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C14H13ClO2/c1-3-9(4-2)13(16)12-8-10-6-5-7-11(15)14(10)17-12/h3,5-8H,4H2,1-2H3/b9-3-
InChIKeyFVEQTHTUTZIZLU-OQFOIZHKSA-N
MW248.71 g/mol
LogP4.63
Rot. Bonds3

About (Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one

(Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one (PubChem CID 103447457) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is (Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one
PubChem CID103447457
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Name(Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C14H13ClO2/c1-3-9(4-2)13(16)12-8-10-6-5-7-11(15)14(10)17-12/h3,5-8H,4H2,1-2H3/b9-3-
InChIKeyFVEQTHTUTZIZLU-OQFOIZHKSA-N
XLogP4.63
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 54.63
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

1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one
CID 115810703
2-(aminomethyl)-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736660
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
4-amino-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736248
(7-chloro-1-benzofuran-2-yl)-(5-chlorothiophen-2-yl)methanone
CID 112614526
propan-2-yl 7-chloro-1-benzofuran-2-carboxylate
CID 135394390
(4-bromophenyl)-(7-chloro-1-benzofuran-2-yl)methanone
CID 112614525
(7-chloro-1-benzofuran-2-yl)-(2,3-dimethylphenyl)methanone
CID 115810708
1-(7-chloro-1-benzofuran-2-yl)-3-methoxybutan-1-one
CID 114726061
(7-chloro-1-benzofuran-2-yl)-(3-chloro-2-fluorophenyl)methanone
CID 114725319
(7-chloro-1-benzofuran-2-yl)-(2-methylfuran-3-yl)methanone
CID 114726090

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one?
The IUPAC name of (Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one (CID 103447457) is (Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one?
The canonical SMILES for (Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one is C/C=C(/CC)C(=O)c1cc2cccc(Cl)c2o1.
What is the InChIKey of (Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one?
The InChIKey is FVEQTHTUTZIZLU-OQFOIZHKSA-N. The full InChI is InChI=1S/C14H13ClO2/c1-3-9(4-2)13(16)12-8-10-6-5-7-11(15)14(10)17-12/h3,5-8H,4H2,1-2H3/b9-3-.
What are the key properties of (Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one?
(Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one has a molecular weight of 248.71 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(7-chloro-1-benzofuran-2-yl)-2-ethylbut-2-en-1-one is sourced from PubChem (CID 103447457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).