4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid

C17H18O4 — CID 143158497

IUPAC4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid
SMILESCc1ccccc1COCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18O4/c1-13-4-2-3-5-15(13)12-20-10-11-21-16-8-6-14(7-9-16)17(18)19/h2-9H,10-12H2,1H3,(H,18,19)
InChIKeyCOXDSOFMAXJFOP-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.29
Rot. Bonds7

About 4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid

4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid (PubChem CID 143158497) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid
PubChem CID143158497
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid
SMILESCc1ccccc1COCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18O4/c1-13-4-2-3-5-15(13)12-20-10-11-21-16-8-6-14(7-9-16)17(18)19/h2-9H,10-12H2,1H3,(H,18,19)
InChIKeyCOXDSOFMAXJFOP-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid (CID 143158497) is 4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid is Cc1ccccc1COCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid?
The InChIKey is COXDSOFMAXJFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-13-4-2-3-5-15(13)12-20-10-11-21-16-8-6-14(7-9-16)17(18)19/h2-9H,10-12H2,1H3,(H,18,19).
What are the key properties of 4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid?
4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid is sourced from PubChem (CID 143158497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).