2-benzyl-3,4,5,6-tetramethoxybenzoic acid

C18H20O6 — CID 163195729

IUPAC2-benzyl-3,4,5,6-tetramethoxybenzoic acid
SMILESCOc1c(Cc2ccccc2)c(C(=O)O)c(OC)c(OC)c1OC
InChIInChI=1S/C18H20O6/c1-21-14-12(10-11-8-6-5-7-9-11)13(18(19)20)15(22-2)17(24-4)16(14)23-3/h5-9H,10H2,1-4H3,(H,19,20)
InChIKeyKNQGZKGKUZSDON-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.01
Rot. Bonds7

About 2-benzyl-3,4,5,6-tetramethoxybenzoic acid

2-benzyl-3,4,5,6-tetramethoxybenzoic acid (PubChem CID 163195729) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-benzyl-3,4,5,6-tetramethoxybenzoic acid.

Molecular Properties

Compound Name2-benzyl-3,4,5,6-tetramethoxybenzoic acid
PubChem CID163195729
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name2-benzyl-3,4,5,6-tetramethoxybenzoic acid
SMILESCOc1c(Cc2ccccc2)c(C(=O)O)c(OC)c(OC)c1OC
InChIInChI=1S/C18H20O6/c1-21-14-12(10-11-8-6-5-7-9-11)13(18(19)20)15(22-2)17(24-4)16(14)23-3/h5-9H,10H2,1-4H3,(H,19,20)
InChIKeyKNQGZKGKUZSDON-UHFFFAOYSA-N
XLogP3.01
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,4,5,6-tetramethoxybenzoic acid?
The IUPAC name of 2-benzyl-3,4,5,6-tetramethoxybenzoic acid (CID 163195729) is 2-benzyl-3,4,5,6-tetramethoxybenzoic acid.
What is the SMILES notation for 2-benzyl-3,4,5,6-tetramethoxybenzoic acid?
The canonical SMILES for 2-benzyl-3,4,5,6-tetramethoxybenzoic acid is COc1c(Cc2ccccc2)c(C(=O)O)c(OC)c(OC)c1OC.
What is the InChIKey of 2-benzyl-3,4,5,6-tetramethoxybenzoic acid?
The InChIKey is KNQGZKGKUZSDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-21-14-12(10-11-8-6-5-7-9-11)13(18(19)20)15(22-2)17(24-4)16(14)23-3/h5-9H,10H2,1-4H3,(H,19,20).
What are the key properties of 2-benzyl-3,4,5,6-tetramethoxybenzoic acid?
2-benzyl-3,4,5,6-tetramethoxybenzoic acid has a molecular weight of 332.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,4,5,6-tetramethoxybenzoic acid is sourced from PubChem (CID 163195729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).