2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid

C20H24O6 — CID 70358573

IUPAC2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid
SMILESCCC(Oc1ccc(C(=O)O)c(C)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H24O6/c1-6-16(26-14-7-8-15(20(21)22)12(2)9-14)13-10-17(23-3)19(25-5)18(11-13)24-4/h7-11,16H,6H2,1-5H3,(H,21,22)
InChIKeyOCUDFSIGABRASD-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.25
Rot. Bonds8

About 2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid

2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid (PubChem CID 70358573) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid
PubChem CID70358573
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid
SMILESCCC(Oc1ccc(C(=O)O)c(C)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H24O6/c1-6-16(26-14-7-8-15(20(21)22)12(2)9-14)13-10-17(23-3)19(25-5)18(11-13)24-4/h7-11,16H,6H2,1-5H3,(H,21,22)
InChIKeyOCUDFSIGABRASD-UHFFFAOYSA-N
XLogP4.25
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,6-dimethoxyphenoxy)-2-methylbenzoic acid
CID 62136478
2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid
CID 70358433
2-methyl-4-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzoic acid
CID 119240417
4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid
CID 107671156
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
CID 70358731
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
1-(4-methoxy-2-methylphenyl)-2-methylbutan-1-one
CID 65313346
5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid
CID 104665804
2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 107671138
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
CID 70358650

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid?
The IUPAC name of 2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid (CID 70358573) is 2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid.
What is the SMILES notation for 2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid?
The canonical SMILES for 2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid is CCC(Oc1ccc(C(=O)O)c(C)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid?
The InChIKey is OCUDFSIGABRASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-6-16(26-14-7-8-15(20(21)22)12(2)9-14)13-10-17(23-3)19(25-5)18(11-13)24-4/h7-11,16H,6H2,1-5H3,(H,21,22).
What are the key properties of 2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid?
2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid has a molecular weight of 360.41 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid is sourced from PubChem (CID 70358573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).