3-[3-(4-methylphenoxy)propoxy]benzoic acid

C17H18O4 — CID 63072752

IUPAC3-[3-(4-methylphenoxy)propoxy]benzoic acid
SMILESCc1ccc(OCCCOc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H18O4/c1-13-6-8-15(9-7-13)20-10-3-11-21-16-5-2-4-14(12-16)17(18)19/h2,4-9,12H,3,10-11H2,1H3,(H,18,19)
InChIKeySZSNLBQJMLEXDC-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.54
Rot. Bonds7

About 3-[3-(4-methylphenoxy)propoxy]benzoic acid

3-[3-(4-methylphenoxy)propoxy]benzoic acid (PubChem CID 63072752) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[3-(4-methylphenoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-methylphenoxy)propoxy]benzoic acid
PubChem CID63072752
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name3-[3-(4-methylphenoxy)propoxy]benzoic acid
SMILESCc1ccc(OCCCOc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H18O4/c1-13-6-8-15(9-7-13)20-10-3-11-21-16-5-2-4-14(12-16)17(18)19/h2,4-9,12H,3,10-11H2,1H3,(H,18,19)
InChIKeySZSNLBQJMLEXDC-UHFFFAOYSA-N
XLogP3.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.54
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

3-[2-[4-[(4-methylphenyl)carbamoyl]phenoxy]ethoxy]benzoic acid
CID 22680537
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-[2-(4-methylphenoxy)ethoxy]benzohydrazide
CID 63575513
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 82057315
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
3-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63891368
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzoic acid
CID 63073446
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenoxy)propoxy]benzoic acid?
The IUPAC name of 3-[3-(4-methylphenoxy)propoxy]benzoic acid (CID 63072752) is 3-[3-(4-methylphenoxy)propoxy]benzoic acid.
What is the SMILES notation for 3-[3-(4-methylphenoxy)propoxy]benzoic acid?
The canonical SMILES for 3-[3-(4-methylphenoxy)propoxy]benzoic acid is Cc1ccc(OCCCOc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[3-(4-methylphenoxy)propoxy]benzoic acid?
The InChIKey is SZSNLBQJMLEXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-13-6-8-15(9-7-13)20-10-3-11-21-16-5-2-4-14(12-16)17(18)19/h2,4-9,12H,3,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[3-(4-methylphenoxy)propoxy]benzoic acid?
3-[3-(4-methylphenoxy)propoxy]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenoxy)propoxy]benzoic acid is sourced from PubChem (CID 63072752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).