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

C19H22O5 — CID 70358731

IUPAC2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
SMILESCOc1cc(C(C)c2cccc(C(=O)O)c2C)cc(OC)c1OC
InChIInChI=1S/C19H22O5/c1-11(14-7-6-8-15(12(14)2)19(20)21)13-9-16(22-3)18(24-5)17(10-13)23-4/h6-11H,1-5H3,(H,20,21)
InChIKeyAUEQDTPFAUBJDK-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.87
Rot. Bonds6

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

2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid (PubChem CID 70358731) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
PubChem CID70358731
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
SMILESCOc1cc(C(C)c2cccc(C(=O)O)c2C)cc(OC)c1OC
InChIInChI=1S/C19H22O5/c1-11(14-7-6-8-15(12(14)2)19(20)21)13-9-16(22-3)18(24-5)17(10-13)23-4/h6-11H,1-5H3,(H,20,21)
InChIKeyAUEQDTPFAUBJDK-UHFFFAOYSA-N
XLogP3.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butan-2-yloxy-2-methylbenzoic acid
CID 69219357
2-[hydroxy-(4-methoxy-3,5-dimethylphenyl)methyl]benzoic acid
CID 83046006
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
CID 175079027
CID 175079027
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 93182014
2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid
CID 70358573
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
2-(2-hydroxypropanoyloxy)-3-methoxybenzoic acid
CID 117054066

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid?
The IUPAC name of 2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid (CID 70358731) is 2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid is COc1cc(C(C)c2cccc(C(=O)O)c2C)cc(OC)c1OC.
What is the InChIKey of 2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid?
The InChIKey is AUEQDTPFAUBJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-11(14-7-6-8-15(12(14)2)19(20)21)13-9-16(22-3)18(24-5)17(10-13)23-4/h6-11H,1-5H3,(H,20,21).
What are the key properties of 2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid?
2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid has a molecular weight of 330.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 70358731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).