2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid

C19H22O6 — CID 70358433

IUPAC2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid
SMILESCOc1cc(COCc2ccc(C(=O)O)c(C)c2)cc(OC)c1OC
InChIInChI=1S/C19H22O6/c1-12-7-13(5-6-15(12)19(20)21)10-25-11-14-8-16(22-2)18(24-4)17(9-14)23-3/h5-9H,10-11H2,1-4H3,(H,20,21)
InChIKeyPHGNJOZXJSQHAO-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.44
Rot. Bonds8

About 2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid

2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid (PubChem CID 70358433) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid
PubChem CID70358433
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid
SMILESCOc1cc(COCc2ccc(C(=O)O)c(C)c2)cc(OC)c1OC
InChIInChI=1S/C19H22O6/c1-12-7-13(5-6-15(12)19(20)21)10-25-11-14-8-16(22-2)18(24-4)17(9-14)23-3/h5-9H,10-11H2,1-4H3,(H,20,21)
InChIKeyPHGNJOZXJSQHAO-UHFFFAOYSA-N
XLogP3.44
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzoic acid
CID 119240417
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
CID 70358650
2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
CID 19860116
2-methoxy-4-[3-(2-methoxyethoxy)propoxymethyl]benzoic acid
CID 106794181
2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid
CID 70358573
2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]benzoic acid
CID 106794153
(3,4,5-trimethoxyphenyl)methoxymethanol
CID 167081635
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
4-ethyl-2-methoxybenzoic acid
CID 18687349
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
2-methoxy-4-(oxan-2-ylmethoxymethyl)benzoic acid
CID 106793954

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid?
The IUPAC name of 2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid (CID 70358433) is 2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid is COc1cc(COCc2ccc(C(=O)O)c(C)c2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid?
The InChIKey is PHGNJOZXJSQHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c1-12-7-13(5-6-15(12)19(20)21)10-25-11-14-8-16(22-2)18(24-4)17(9-14)23-3/h5-9H,10-11H2,1-4H3,(H,20,21).
What are the key properties of 2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid?
2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid has a molecular weight of 346.38 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid is sourced from PubChem (CID 70358433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).