2-methyl-4-(3-phenylpropoxy)benzoic acid

C17H18O3 — CID 81293485

IUPAC2-methyl-4-(3-phenylpropoxy)benzoic acid
SMILESCc1cc(OCCCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C17H18O3/c1-13-12-15(9-10-16(13)17(18)19)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,19)
InChIKeyUOZRLJVCTPTXGI-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.70
Rot. Bonds6

About 2-methyl-4-(3-phenylpropoxy)benzoic acid

2-methyl-4-(3-phenylpropoxy)benzoic acid (PubChem CID 81293485) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-methyl-4-(3-phenylpropoxy)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-phenylpropoxy)benzoic acid
PubChem CID81293485
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name2-methyl-4-(3-phenylpropoxy)benzoic acid
SMILESCc1cc(OCCCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C17H18O3/c1-13-12-15(9-10-16(13)17(18)19)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,19)
InChIKeyUOZRLJVCTPTXGI-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
2-methyl-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzoic acid
CID 107671050
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
4-fluoro-2-(3-phenylpropoxy)benzoic acid
CID 107014329
3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
CID 107671163
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
4-(2-cyclobutylethoxy)-2-methylbenzoic acid
CID 106200438
4-dec-3-enoxy-2-methylbenzoic acid
CID 70010331

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-phenylpropoxy)benzoic acid?
The IUPAC name of 2-methyl-4-(3-phenylpropoxy)benzoic acid (CID 81293485) is 2-methyl-4-(3-phenylpropoxy)benzoic acid.
What is the SMILES notation for 2-methyl-4-(3-phenylpropoxy)benzoic acid?
The canonical SMILES for 2-methyl-4-(3-phenylpropoxy)benzoic acid is Cc1cc(OCCCc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(3-phenylpropoxy)benzoic acid?
The InChIKey is UOZRLJVCTPTXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-13-12-15(9-10-16(13)17(18)19)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,18,19).
What are the key properties of 2-methyl-4-(3-phenylpropoxy)benzoic acid?
2-methyl-4-(3-phenylpropoxy)benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-phenylpropoxy)benzoic acid is sourced from PubChem (CID 81293485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).