2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid

C28H28O5 — CID 162514486

IUPAC2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid
SMILESCOc1c(C)cc(-c2oc3cc(C)cc(C(=O)O)c3c2-c2cc(C)c(OC)c(C)c2)cc1C
InChIInChI=1S/C28H28O5/c1-14-8-21(28(29)30)24-22(9-14)33-27(20-12-17(4)26(32-7)18(5)13-20)23(24)19-10-15(2)25(31-6)16(3)11-19/h8-13H,1-7H3,(H,29,30)
InChIKeyZLNCELCKTUTRHI-UHFFFAOYSA-N
MW444.53 g/mol
LogP7.02
Rot. Bonds5

About 2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid

2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid (PubChem CID 162514486) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid
PubChem CID162514486
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid
SMILESCOc1c(C)cc(-c2oc3cc(C)cc(C(=O)O)c3c2-c2cc(C)c(OC)c(C)c2)cc1C
InChIInChI=1S/C28H28O5/c1-14-8-21(28(29)30)24-22(9-14)33-27(20-12-17(4)26(32-7)18(5)13-20)23(24)19-10-15(2)25(31-6)16(3)11-19/h8-13H,1-7H3,(H,29,30)
InChIKeyZLNCELCKTUTRHI-UHFFFAOYSA-N
XLogP7.02
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid?
The IUPAC name of 2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid (CID 162514486) is 2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid is COc1c(C)cc(-c2oc3cc(C)cc(C(=O)O)c3c2-c2cc(C)c(OC)c(C)c2)cc1C.
What is the InChIKey of 2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid?
The InChIKey is ZLNCELCKTUTRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O5/c1-14-8-21(28(29)30)24-22(9-14)33-27(20-12-17(4)26(32-7)18(5)13-20)23(24)19-10-15(2)25(31-6)16(3)11-19/h8-13H,1-7H3,(H,29,30).
What are the key properties of 2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid?
2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid has a molecular weight of 444.53 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 162514486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).