4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid

C18H20O4 — CID 70358650

IUPAC4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
SMILESCOc1ccc(CCc2ccc(C(=O)O)c(C)c2)cc1OC
InChIInChI=1S/C18H20O4/c1-12-10-13(6-8-15(12)18(19)20)4-5-14-7-9-16(21-2)17(11-14)22-3/h6-11H,4-5H2,1-3H3,(H,19,20)
InChIKeyFSZTYMYJJSDXFK-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.50
Rot. Bonds6

About 4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid

4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid (PubChem CID 70358650) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
PubChem CID70358650
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
SMILESCOc1ccc(CCc2ccc(C(=O)O)c(C)c2)cc1OC
InChIInChI=1S/C18H20O4/c1-12-10-13(6-8-15(12)18(19)20)4-5-14-7-9-16(21-2)17(11-14)22-3/h6-11H,4-5H2,1-3H3,(H,19,20)
InChIKeyFSZTYMYJJSDXFK-UHFFFAOYSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid
CID 70358433
4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
CID 171715332
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
CID 19860116
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)propan-1-one
CID 45278530
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
4-ethyl-2-methoxybenzoic acid
CID 18687349
4-hexadecyl-2-methylbenzoic acid
CID 57019926
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid (CID 70358650) is 4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid is COc1ccc(CCc2ccc(C(=O)O)c(C)c2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid?
The InChIKey is FSZTYMYJJSDXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-12-10-13(6-8-15(12)18(19)20)4-5-14-7-9-16(21-2)17(11-14)22-3/h6-11H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid?
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 70358650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).