2-[2-(4-phenoxybutoxy)phenyl]acetic acid

C18H20O4 — CID 154276164

IUPAC2-[2-(4-phenoxybutoxy)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCCCCOc1ccccc1
InChIInChI=1S/C18H20O4/c19-18(20)14-15-8-4-5-11-17(15)22-13-7-6-12-21-16-9-2-1-3-10-16/h1-5,8-11H,6-7,12-14H2,(H,19,20)
InChIKeySYOZACTXHCPMDY-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.55
Rot. Bonds9

About 2-[2-(4-phenoxybutoxy)phenyl]acetic acid

2-[2-(4-phenoxybutoxy)phenyl]acetic acid (PubChem CID 154276164) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[2-(4-phenoxybutoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-phenoxybutoxy)phenyl]acetic acid
PubChem CID154276164
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-[2-(4-phenoxybutoxy)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCCCCOc1ccccc1
InChIInChI=1S/C18H20O4/c19-18(20)14-15-8-4-5-11-17(15)22-13-7-6-12-21-16-9-2-1-3-10-16/h1-5,8-11H,6-7,12-14H2,(H,19,20)
InChIKeySYOZACTXHCPMDY-UHFFFAOYSA-N
XLogP3.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.55
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-[2-(3-hydroxypropoxy)phenyl]acetic acid
CID 80742548
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-[2-(4-methylpentoxy)phenyl]acetic acid
CID 83153029
2-[2-(3-phenoxypropoxy)phenyl]ethanol
CID 107258184
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
9-phenoxynonanoic acid
CID 15887638
2-[2-(2-propan-2-yloxyethoxy)phenyl]acetic acid
CID 80741080
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid
CID 80740396
2-[2-[2-(carboxymethyl)phenoxy]phenyl]acetic acid
CID 14801619
1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane
CID 88620751
2-[4-[2-(2-iodophenoxy)ethoxy]phenyl]acetic acid
CID 63074837

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenoxybutoxy)phenyl]acetic acid?
The IUPAC name of 2-[2-(4-phenoxybutoxy)phenyl]acetic acid (CID 154276164) is 2-[2-(4-phenoxybutoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-phenoxybutoxy)phenyl]acetic acid?
The canonical SMILES for 2-[2-(4-phenoxybutoxy)phenyl]acetic acid is O=C(O)Cc1ccccc1OCCCCOc1ccccc1.
What is the InChIKey of 2-[2-(4-phenoxybutoxy)phenyl]acetic acid?
The InChIKey is SYOZACTXHCPMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c19-18(20)14-15-8-4-5-11-17(15)22-13-7-6-12-21-16-9-2-1-3-10-16/h1-5,8-11H,6-7,12-14H2,(H,19,20).
What are the key properties of 2-[2-(4-phenoxybutoxy)phenyl]acetic acid?
2-[2-(4-phenoxybutoxy)phenyl]acetic acid has a molecular weight of 300.35 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenoxybutoxy)phenyl]acetic acid is sourced from PubChem (CID 154276164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).