2-[3-(3-methylphenoxy)propoxy]benzoic acid

C17H18O4 — CID 43214606

IUPAC2-[3-(3-methylphenoxy)propoxy]benzoic acid
SMILESCc1cccc(OCCCOc2ccccc2C(=O)O)c1
InChIInChI=1S/C17H18O4/c1-13-6-4-7-14(12-13)20-10-5-11-21-16-9-3-2-8-15(16)17(18)19/h2-4,6-9,12H,5,10-11H2,1H3,(H,18,19)
InChIKeyIFVMQAXBKMJCLY-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.54
Rot. Bonds7

About 2-[3-(3-methylphenoxy)propoxy]benzoic acid

2-[3-(3-methylphenoxy)propoxy]benzoic acid (PubChem CID 43214606) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[3-(3-methylphenoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-(3-methylphenoxy)propoxy]benzoic acid
PubChem CID43214606
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-[3-(3-methylphenoxy)propoxy]benzoic acid
SMILESCc1cccc(OCCCOc2ccccc2C(=O)O)c1
InChIInChI=1S/C17H18O4/c1-13-6-4-7-14(12-13)20-10-5-11-21-16-9-3-2-8-15(16)17(18)19/h2-4,6-9,12H,5,10-11H2,1H3,(H,18,19)
InChIKeyIFVMQAXBKMJCLY-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

N-benzyl-2-[3-(3-methylphenoxy)propoxy]benzamide
CID 18282595
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-[2-(3-methoxyphenoxy)ethoxy]benzoic acid
CID 20990666
2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid
CID 43238209
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
methyl 2-[3-(3-phenylphenoxy)propoxy]benzoate
CID 57078179
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
2-pentoxybenzoic acid;hydrochloride
CID 70416265
3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid
CID 55201757

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenoxy)propoxy]benzoic acid?
The IUPAC name of 2-[3-(3-methylphenoxy)propoxy]benzoic acid (CID 43214606) is 2-[3-(3-methylphenoxy)propoxy]benzoic acid.
What is the SMILES notation for 2-[3-(3-methylphenoxy)propoxy]benzoic acid?
The canonical SMILES for 2-[3-(3-methylphenoxy)propoxy]benzoic acid is Cc1cccc(OCCCOc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[3-(3-methylphenoxy)propoxy]benzoic acid?
The InChIKey is IFVMQAXBKMJCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-13-6-4-7-14(12-13)20-10-5-11-21-16-9-3-2-8-15(16)17(18)19/h2-4,6-9,12H,5,10-11H2,1H3,(H,18,19).
What are the key properties of 2-[3-(3-methylphenoxy)propoxy]benzoic acid?
2-[3-(3-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 2-[3-(3-methylphenoxy)propoxy]benzoic acid is sourced from PubChem (CID 43214606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).