4-[3-(2-methylphenyl)propoxy]benzoic acid

C17H18O3 — CID 70113014

IUPAC4-[3-(2-methylphenyl)propoxy]benzoic acid
SMILESCc1ccccc1CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18O3/c1-13-5-2-3-6-14(13)7-4-12-20-16-10-8-15(9-11-16)17(18)19/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,18,19)
InChIKeyYRUYUWWJAXBBPO-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.70
Rot. Bonds6

About 4-[3-(2-methylphenyl)propoxy]benzoic acid

4-[3-(2-methylphenyl)propoxy]benzoic acid (PubChem CID 70113014) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[3-(2-methylphenyl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-methylphenyl)propoxy]benzoic acid
PubChem CID70113014
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name4-[3-(2-methylphenyl)propoxy]benzoic acid
SMILESCc1ccccc1CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18O3/c1-13-5-2-3-6-14(13)7-4-12-20-16-10-8-15(9-11-16)17(18)19/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,18,19)
InChIKeyYRUYUWWJAXBBPO-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

4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid
CID 143158497
N-(2-hydroxyethyl)-4-[3-(2-methylphenyl)propoxy]benzamide
CID 111974563
4-[3-(2-phenoxyphenyl)propoxy]benzoic acid
CID 57156772
3-(2-methylphenyl)propyl hydrogen carbonate
CID 150352132
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid
CID 175513891
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
4-(4-acetylphenoxy)-N-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 78781704
4-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoic acid
CID 66770573

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylphenyl)propoxy]benzoic acid?
The IUPAC name of 4-[3-(2-methylphenyl)propoxy]benzoic acid (CID 70113014) is 4-[3-(2-methylphenyl)propoxy]benzoic acid.
What is the SMILES notation for 4-[3-(2-methylphenyl)propoxy]benzoic acid?
The canonical SMILES for 4-[3-(2-methylphenyl)propoxy]benzoic acid is Cc1ccccc1CCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2-methylphenyl)propoxy]benzoic acid?
The InChIKey is YRUYUWWJAXBBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-13-5-2-3-6-14(13)7-4-12-20-16-10-8-15(9-11-16)17(18)19/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,18,19).
What are the key properties of 4-[3-(2-methylphenyl)propoxy]benzoic acid?
4-[3-(2-methylphenyl)propoxy]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 4-[3-(2-methylphenyl)propoxy]benzoic acid is sourced from PubChem (CID 70113014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).