1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone

C30H26O8 — CID 10128473

IUPAC1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(OCc2ccc(COc3cc4occc4c(OC)c3C(C)=O)cc2)cc2occc12
InChIInChI=1S/C30H26O8/c1-17(31)27-25(13-23-21(9-11-35-23)29(27)33-3)37-15-19-5-7-20(8-6-19)16-38-26-14-24-22(10-12-36-24)30(34-4)28(26)18(2)32/h5-14H,15-16H2,1-4H3
InChIKeyVRUBZIYNJIZSSO-UHFFFAOYSA-N
MW514.53 g/mol
LogP6.76
Rot. Bonds10

About 1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone

1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone (PubChem CID 10128473) has the molecular formula C30H26O8 and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone
PubChem CID10128473
Molecular FormulaC30H26O8
Molecular Weight514.53 g/mol
Exact Mass514.16
IUPAC Name1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(OCc2ccc(COc3cc4occc4c(OC)c3C(C)=O)cc2)cc2occc12
InChIInChI=1S/C30H26O8/c1-17(31)27-25(13-23-21(9-11-35-23)29(27)33-3)37-15-19-5-7-20(8-6-19)16-38-26-14-24-22(10-12-36-24)30(34-4)28(26)18(2)32/h5-14H,15-16H2,1-4H3
InChIKeyVRUBZIYNJIZSSO-UHFFFAOYSA-N
XLogP6.76
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone (CID 10128473) is 1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone is COc1c(C(C)=O)c(OCc2ccc(COc3cc4occc4c(OC)c3C(C)=O)cc2)cc2occc12.
What is the InChIKey of 1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone?
The InChIKey is VRUBZIYNJIZSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O8/c1-17(31)27-25(13-23-21(9-11-35-23)29(27)33-3)37-15-19-5-7-20(8-6-19)16-38-26-14-24-22(10-12-36-24)30(34-4)28(26)18(2)32/h5-14H,15-16H2,1-4H3.
What are the key properties of 1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone?
1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone has a molecular weight of 514.53 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4-methoxy-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 10128473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).