1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane

C24H27ClO3 — CID 145257365

IUPAC1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane
SMILESCC.CCCC(=O)c1cc(-c2cc3ccccc3o2)c(C(=O)CCC)cc1Cl
InChIInChI=1S/C22H21ClO3.C2H6/c1-3-7-19(24)15-13-18(23)17(20(25)8-4-2)12-16(15)22-11-14-9-5-6-10-21(14)26-22;1-2/h5-6,9-13H,3-4,7-8H2,1-2H3;1-2H3
InChIKeyWJIPXBRVGKQACX-UHFFFAOYSA-N
MW398.93 g/mol
LogP7.74
Rot. Bonds7

About 1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane

1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane (PubChem CID 145257365) has the molecular formula C24H27ClO3 and a molecular weight of 398.93 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane
PubChem CID145257365
Molecular FormulaC24H27ClO3
Molecular Weight398.93 g/mol
Exact Mass398.16
IUPAC Name1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane
SMILESCC.CCCC(=O)c1cc(-c2cc3ccccc3o2)c(C(=O)CCC)cc1Cl
InChIInChI=1S/C22H21ClO3.C2H6/c1-3-7-19(24)15-13-18(23)17(20(25)8-4-2)12-16(15)22-11-14-9-5-6-10-21(14)26-22;1-2/h5-6,9-13H,3-4,7-8H2,1-2H3;1-2H3
InChIKeyWJIPXBRVGKQACX-UHFFFAOYSA-N
XLogP7.74
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane (CID 145257365) is 1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane is CC.CCCC(=O)c1cc(-c2cc3ccccc3o2)c(C(=O)CCC)cc1Cl.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane?
The InChIKey is WJIPXBRVGKQACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO3.C2H6/c1-3-7-19(24)15-13-18(23)17(20(25)8-4-2)12-16(15)22-11-14-9-5-6-10-21(14)26-22;1-2/h5-6,9-13H,3-4,7-8H2,1-2H3;1-2H3.
What are the key properties of 1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane?
1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane has a molecular weight of 398.93 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)-4-butanoyl-5-chlorophenyl]butan-1-one;ethane is sourced from PubChem (CID 145257365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).