3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid

C17H18O5 — CID 11289635

IUPAC3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid
SMILESCOc1ccc(Cc2c(C(=O)O)ccc(OC)c2OC)cc1
InChIInChI=1S/C17H18O5/c1-20-12-6-4-11(5-7-12)10-14-13(17(18)19)8-9-15(21-2)16(14)22-3/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyJKBLOYPSPQJZAS-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.00
Rot. Bonds6

About 3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid

3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid (PubChem CID 11289635) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid
PubChem CID11289635
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid
SMILESCOc1ccc(Cc2c(C(=O)O)ccc(OC)c2OC)cc1
InChIInChI=1S/C17H18O5/c1-20-12-6-4-11(5-7-12)10-14-13(17(18)19)8-9-15(21-2)16(14)22-3/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyJKBLOYPSPQJZAS-UHFFFAOYSA-N
XLogP3.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-benzyl-2,4-dimethoxyphenyl)ethanone
CID 14523506
4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid
CID 150160399
1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone
CID 22961575
3-ethoxy-2,4-dimethoxybenzoic acid
CID 171009382
2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid
CID 96599946
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973
[3,4-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]methanol
CID 23043876
3-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
(3-hydroxy-2,4-dimethoxyphenyl)-(4-methoxyphenyl)methanone
CID 56666166
3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid
CID 91211734

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid?
The IUPAC name of 3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid (CID 11289635) is 3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid?
The canonical SMILES for 3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid is COc1ccc(Cc2c(C(=O)O)ccc(OC)c2OC)cc1.
What is the InChIKey of 3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid?
The InChIKey is JKBLOYPSPQJZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-20-12-6-4-11(5-7-12)10-14-13(17(18)19)8-9-15(21-2)16(14)22-3/h4-9H,10H2,1-3H3,(H,18,19).
What are the key properties of 3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid?
3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 11289635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).