2-(4-phenoxybutoxy)benzoic acid

C17H18O4 — CID 67413317

IUPAC2-(4-phenoxybutoxy)benzoic acid
SMILESO=C(O)c1ccccc1OCCCCOc1ccccc1
InChIInChI=1S/C17H18O4/c18-17(19)15-10-4-5-11-16(15)21-13-7-6-12-20-14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2,(H,18,19)
InChIKeyOOZPBYMKPCUSLQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.62
Rot. Bonds8

About 2-(4-phenoxybutoxy)benzoic acid

2-(4-phenoxybutoxy)benzoic acid (PubChem CID 67413317) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(4-phenoxybutoxy)benzoic acid.

Molecular Properties

Compound Name2-(4-phenoxybutoxy)benzoic acid
PubChem CID67413317
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-(4-phenoxybutoxy)benzoic acid
SMILESO=C(O)c1ccccc1OCCCCOc1ccccc1
InChIInChI=1S/C17H18O4/c18-17(19)15-10-4-5-11-16(15)21-13-7-6-12-20-14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2,(H,18,19)
InChIKeyOOZPBYMKPCUSLQ-UHFFFAOYSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.62
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

2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-[3-(3-methylphenoxy)propoxy]benzoic acid
CID 43214606
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
2-butoxybenzoic acid;carbonic acid
CID 137455653
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-[2-(3-methoxyphenoxy)ethoxy]benzoic acid
CID 20990666

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxybutoxy)benzoic acid?
The IUPAC name of 2-(4-phenoxybutoxy)benzoic acid (CID 67413317) is 2-(4-phenoxybutoxy)benzoic acid.
What is the SMILES notation for 2-(4-phenoxybutoxy)benzoic acid?
The canonical SMILES for 2-(4-phenoxybutoxy)benzoic acid is O=C(O)c1ccccc1OCCCCOc1ccccc1.
What is the InChIKey of 2-(4-phenoxybutoxy)benzoic acid?
The InChIKey is OOZPBYMKPCUSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c18-17(19)15-10-4-5-11-16(15)21-13-7-6-12-20-14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2,(H,18,19).
What are the key properties of 2-(4-phenoxybutoxy)benzoic acid?
2-(4-phenoxybutoxy)benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxybutoxy)benzoic acid is sourced from PubChem (CID 67413317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).