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

C29H32O10 — CID 10196387

IUPAC1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(OCCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIInChI=1S/C29H32O10/c1-16(30)20-22(32-3)18-10-14-38-24(18)28(34-5)26(20)36-12-8-7-9-13-37-27-21(17(2)31)23(33-4)19-11-15-39-25(19)29(27)35-6/h10-11,14-15H,7-9,12-13H2,1-6H3
InChIKeyAUKUPAXRGSOSJP-UHFFFAOYSA-N
MW540.57 g/mol
LogP6.25
Rot. Bonds14

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

1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (PubChem CID 10196387) has the molecular formula C29H32O10 and a molecular weight of 540.57 g/mol. Its IUPAC name is 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
PubChem CID10196387
Molecular FormulaC29H32O10
Molecular Weight540.57 g/mol
Exact Mass540.20
IUPAC Name1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(OCCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIInChI=1S/C29H32O10/c1-16(30)20-22(32-3)18-10-14-38-24(18)28(34-5)26(20)36-12-8-7-9-13-37-27-21(17(2)31)23(33-4)19-11-15-39-25(19)29(27)35-6/h10-11,14-15H,7-9,12-13H2,1-6H3
InChIKeyAUKUPAXRGSOSJP-UHFFFAOYSA-N
XLogP6.25
TPSA115.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 56.25
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-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone (CID 10196387) is 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is COc1c(C(C)=O)c(OCCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12.
What is the InChIKey of 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
The InChIKey is AUKUPAXRGSOSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O10/c1-16(30)20-22(32-3)18-10-14-38-24(18)28(34-5)26(20)36-12-8-7-9-13-37-27-21(17(2)31)23(33-4)19-11-15-39-25(19)29(27)35-6/h10-11,14-15H,7-9,12-13H2,1-6H3.
What are the key properties of 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone?
1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone has a molecular weight of 540.57 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]pentoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 10196387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).