2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid

C33H30O12 — CID 11169502

IUPAC2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid
SMILESCOc1c(C(C)=O)c(OCc2ccc(COc3c(C(C)=O)c(OC)c4ccoc4c3OC)c(C(=O)O)c2)c(OC)c2occc12
InChIInChI=1S/C33H30O12/c1-16(34)23-25(38-3)20-9-11-42-27(20)31(40-5)29(23)44-14-18-7-8-19(22(13-18)33(36)37)15-45-30-24(17(2)35)26(39-4)21-10-12-43-28(21)32(30)41-6/h7-13H,14-15H2,1-6H3,(H,36,37)
InChIKeyBRBOOKZIDBWXKB-UHFFFAOYSA-N
MW618.59 g/mol
LogP6.47
Rot. Bonds13

About 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid

2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid (PubChem CID 11169502) has the molecular formula C33H30O12 and a molecular weight of 618.59 g/mol. Its IUPAC name is 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid
PubChem CID11169502
Molecular FormulaC33H30O12
Molecular Weight618.59 g/mol
Exact Mass618.17
IUPAC Name2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid
SMILESCOc1c(C(C)=O)c(OCc2ccc(COc3c(C(C)=O)c(OC)c4ccoc4c3OC)c(C(=O)O)c2)c(OC)c2occc12
InChIInChI=1S/C33H30O12/c1-16(34)23-25(38-3)20-9-11-42-27(20)31(40-5)29(23)44-14-18-7-8-19(22(13-18)33(36)37)15-45-30-24(17(2)35)26(39-4)21-10-12-43-28(21)32(30)41-6/h7-13H,14-15H2,1-6H3,(H,36,37)
InChIKeyBRBOOKZIDBWXKB-UHFFFAOYSA-N
XLogP6.47
TPSA153.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.59
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid?
The IUPAC name of 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid (CID 11169502) is 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid?
The canonical SMILES for 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid is COc1c(C(C)=O)c(OCc2ccc(COc3c(C(C)=O)c(OC)c4ccoc4c3OC)c(C(=O)O)c2)c(OC)c2occc12.
What is the InChIKey of 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid?
The InChIKey is BRBOOKZIDBWXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O12/c1-16(34)23-25(38-3)20-9-11-42-27(20)31(40-5)29(23)44-14-18-7-8-19(22(13-18)33(36)37)15-45-30-24(17(2)35)26(39-4)21-10-12-43-28(21)32(30)41-6/h7-13H,14-15H2,1-6H3,(H,36,37).
What are the key properties of 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid?
2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid has a molecular weight of 618.59 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 11169502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).