1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione

C23H20O4 — CID 58234278

IUPAC1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione
SMILESO=C(CCc1ccc2occc2c1)CC(=O)CCc1ccc2occc2c1
InChIInChI=1S/C23H20O4/c24-20(5-1-16-3-7-22-18(13-16)9-11-26-22)15-21(25)6-2-17-4-8-23-19(14-17)10-12-27-23/h3-4,7-14H,1-2,5-6,15H2
InChIKeyWMHMEQWMTJNHMH-UHFFFAOYSA-N
MW360.41 g/mol
LogP5.27
Rot. Bonds8

About 1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione

1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione (PubChem CID 58234278) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione.

Molecular Properties

Compound Name1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione
PubChem CID58234278
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione
SMILESO=C(CCc1ccc2occc2c1)CC(=O)CCc1ccc2occc2c1
InChIInChI=1S/C23H20O4/c24-20(5-1-16-3-7-22-18(13-16)9-11-26-22)15-21(25)6-2-17-4-8-23-19(14-17)10-12-27-23/h3-4,7-14H,1-2,5-6,15H2
InChIKeyWMHMEQWMTJNHMH-UHFFFAOYSA-N
XLogP5.27
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(1-benzofuran-5-yl)butan-2-one
CID 70511812
3-(1-benzofuran-5-yl)-1-phenylpropan-1-one
CID 140968669
(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid
CID 168737389
2-(1-benzofuran-5-yl)-N-methylethanamine
CID 168924293
5-(chloromethyl)-1-benzofuran
CID 54069342
1-benzofuran-5-ylmethanamine
CID 2795182
3-(1-benzofuran-5-ylmethylamino)propanoic acid
CID 139017040
1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride
CID 87888033
methyl 2-amino-3-(1-benzofuran-5-yl)propanoate
CID 170883536
1-benzofuran-5-ylmethanesulfonyl chloride
CID 53436020
tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate
CID 59722487
2-[3-[2-(1-benzofuran-5-yl)ethoxy]propylamino]ethanol
CID 139922988

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione?
The IUPAC name of 1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione (CID 58234278) is 1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione.
What is the SMILES notation for 1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione?
The canonical SMILES for 1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione is O=C(CCc1ccc2occc2c1)CC(=O)CCc1ccc2occc2c1.
What is the InChIKey of 1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione?
The InChIKey is WMHMEQWMTJNHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c24-20(5-1-16-3-7-22-18(13-16)9-11-26-22)15-21(25)6-2-17-4-8-23-19(14-17)10-12-27-23/h3-4,7-14H,1-2,5-6,15H2.
What are the key properties of 1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione?
1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione has a molecular weight of 360.41 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione is sourced from PubChem (CID 58234278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).