4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid

C17H18O4 — CID 104660748

IUPAC4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid
SMILESCOCCOc1ccccc1-c1ccc(C(=O)O)cc1C
InChIInChI=1S/C17H18O4/c1-12-11-13(17(18)19)7-8-14(12)15-5-3-4-6-16(15)21-10-9-20-2/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyFXNBAYUKZQORKO-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.39
Rot. Bonds6

About 4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid

4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid (PubChem CID 104660748) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid
PubChem CID104660748
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid
SMILESCOCCOc1ccccc1-c1ccc(C(=O)O)cc1C
InChIInChI=1S/C17H18O4/c1-12-11-13(17(18)19)7-8-14(12)15-5-3-4-6-16(15)21-10-9-20-2/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyFXNBAYUKZQORKO-UHFFFAOYSA-N
XLogP3.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid
CID 104660750
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
CID 104651443
4-(2-fluoro-3-methoxyphenyl)-3-methylbenzoic acid
CID 53226448
4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid
CID 151098682
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]benzene
CID 102202030
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005
4-(2,4-dimethoxyphenyl)-3-methylbenzoic acid
CID 53227204
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid (CID 104660748) is 4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid is COCCOc1ccccc1-c1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid?
The InChIKey is FXNBAYUKZQORKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-12-11-13(17(18)19)7-8-14(12)15-5-3-4-6-16(15)21-10-9-20-2/h3-8,11H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid?
4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 104660748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).