2-methyl-5-(2-phenoxyethoxy)benzoic acid

C16H16O4 — CID 59058014

IUPAC2-methyl-5-(2-phenoxyethoxy)benzoic acid
SMILESCc1ccc(OCCOc2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H16O4/c1-12-7-8-14(11-15(12)16(17)18)20-10-9-19-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKeyQFDSCSMNKURUPD-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.15
Rot. Bonds6

About 2-methyl-5-(2-phenoxyethoxy)benzoic acid

2-methyl-5-(2-phenoxyethoxy)benzoic acid (PubChem CID 59058014) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-methyl-5-(2-phenoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(2-phenoxyethoxy)benzoic acid
PubChem CID59058014
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2-methyl-5-(2-phenoxyethoxy)benzoic acid
SMILESCc1ccc(OCCOc2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H16O4/c1-12-7-8-14(11-15(12)16(17)18)20-10-9-19-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKeyQFDSCSMNKURUPD-UHFFFAOYSA-N
XLogP3.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.15
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

5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene
CID 159585688
5-[(3-methoxyphenyl)methoxy]-2-methylbenzoic acid
CID 82165959
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 107077092
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
5-[(3-chlorophenyl)methoxy]-2-methylbenzoic acid
CID 59760044
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-phenoxyethoxy)benzoic acid?
The IUPAC name of 2-methyl-5-(2-phenoxyethoxy)benzoic acid (CID 59058014) is 2-methyl-5-(2-phenoxyethoxy)benzoic acid.
What is the SMILES notation for 2-methyl-5-(2-phenoxyethoxy)benzoic acid?
The canonical SMILES for 2-methyl-5-(2-phenoxyethoxy)benzoic acid is Cc1ccc(OCCOc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(2-phenoxyethoxy)benzoic acid?
The InChIKey is QFDSCSMNKURUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-12-7-8-14(11-15(12)16(17)18)20-10-9-19-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18).
What are the key properties of 2-methyl-5-(2-phenoxyethoxy)benzoic acid?
2-methyl-5-(2-phenoxyethoxy)benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-phenoxyethoxy)benzoic acid is sourced from PubChem (CID 59058014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).