1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone

C28H30O10 — CID 10239474

IUPAC1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(OCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIInChI=1S/C28H30O10/c1-15(29)19-21(31-3)17-9-13-37-23(17)27(33-5)25(19)35-11-7-8-12-36-26-20(16(2)30)22(32-4)18-10-14-38-24(18)28(26)34-6/h9-10,13-14H,7-8,11-12H2,1-6H3
InChIKeyCOMZVXDOQNNTIT-UHFFFAOYSA-N
MW526.54 g/mol
LogP5.86
Rot. Bonds13

About 1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone

1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (PubChem CID 10239474) has the molecular formula C28H30O10 and a molecular weight of 526.54 g/mol. Its IUPAC name is 1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
PubChem CID10239474
Molecular FormulaC28H30O10
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Name1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(OCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIInChI=1S/C28H30O10/c1-15(29)19-21(31-3)17-9-13-37-23(17)27(33-5)25(19)35-11-7-8-12-36-26-20(16(2)30)22(32-4)18-10-14-38-24(18)28(26)34-6/h9-10,13-14H,7-8,11-12H2,1-6H3
InChIKeyCOMZVXDOQNNTIT-UHFFFAOYSA-N
XLogP5.86
TPSA115.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (CID 10239474) is 1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is COc1c(C(C)=O)c(OCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12.
What is the InChIKey of 1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The InChIKey is COMZVXDOQNNTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O10/c1-15(29)19-21(31-3)17-9-13-37-23(17)27(33-5)25(19)35-11-7-8-12-36-26-20(16(2)30)22(32-4)18-10-14-38-24(18)28(26)34-6/h9-10,13-14H,7-8,11-12H2,1-6H3.
What are the key properties of 1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone has a molecular weight of 526.54 g/mol, XLogP of 5.86, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]butoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 10239474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).