2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid

C17H18O4 — CID 104660750

IUPAC2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid
SMILESCOCCOc1ccccc1-c1ccc(C)cc1C(=O)O
InChIInChI=1S/C17H18O4/c1-12-7-8-13(15(11-12)17(18)19)14-5-3-4-6-16(14)21-10-9-20-2/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyJWLOBMFJSPYRFZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.39
Rot. Bonds6

About 2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid

2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid (PubChem CID 104660750) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid
PubChem CID104660750
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid
SMILESCOCCOc1ccccc1-c1ccc(C)cc1C(=O)O
InChIInChI=1S/C17H18O4/c1-12-7-8-13(15(11-12)17(18)19)14-5-3-4-6-16(14)21-10-9-20-2/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyJWLOBMFJSPYRFZ-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-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid
CID 104660748
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]benzene
CID 102202030
2-(2-ethoxyphenyl)-5-fluorobenzoic acid
CID 55120835
2-(2-bromophenyl)-5-methylbenzoic acid
CID 115503534
methyl 2-(2-methoxyphenyl)-5-methylbenzoate
CID 11844440
5-methyl-2-(2-propoxyphenoxy)benzoic acid
CID 62514617
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
5-chloro-2-(2-methoxyphenyl)benzoic acid
CID 39232682
[2-[2-(2-methoxyethoxy)phenyl]phenyl]methanamine
CID 104660838
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid?
The IUPAC name of 2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid (CID 104660750) is 2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid is COCCOc1ccccc1-c1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid?
The InChIKey is JWLOBMFJSPYRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-12-7-8-13(15(11-12)17(18)19)14-5-3-4-6-16(14)21-10-9-20-2/h3-8,11H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid?
2-[2-(2-methoxyethoxy)phenyl]-5-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 2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid is sourced from PubChem (CID 104660750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).