4-[(4-octoxyphenyl)methoxy]benzoic acid

C22H28O4 — CID 57070929

IUPAC4-[(4-octoxyphenyl)methoxy]benzoic acid
SMILESCCCCCCCCOc1ccc(COc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H28O4/c1-2-3-4-5-6-7-16-25-20-12-8-18(9-13-20)17-26-21-14-10-19(11-15-21)22(23)24/h8-15H,2-7,16-17H2,1H3,(H,23,24)
InChIKeyYNWMVGSFVJYSOR-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.70
Rot. Bonds12

About 4-[(4-octoxyphenyl)methoxy]benzoic acid

4-[(4-octoxyphenyl)methoxy]benzoic acid (PubChem CID 57070929) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-[(4-octoxyphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-[(4-octoxyphenyl)methoxy]benzoic acid
PubChem CID57070929
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name4-[(4-octoxyphenyl)methoxy]benzoic acid
SMILESCCCCCCCCOc1ccc(COc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H28O4/c1-2-3-4-5-6-7-16-25-20-12-8-18(9-13-20)17-26-21-14-10-19(11-15-21)22(23)24/h8-15H,2-7,16-17H2,1H3,(H,23,24)
InChIKeyYNWMVGSFVJYSOR-UHFFFAOYSA-N
XLogP5.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.70
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

ethane;4-octoxybenzoic acid
CID 144740890
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid
CID 102089422
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
methyl propanoate;4-pentoxybenzoic acid
CID 142016787
4-heptoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 4950725

Frequently Asked Questions

What is the IUPAC name of 4-[(4-octoxyphenyl)methoxy]benzoic acid?
The IUPAC name of 4-[(4-octoxyphenyl)methoxy]benzoic acid (CID 57070929) is 4-[(4-octoxyphenyl)methoxy]benzoic acid.
What is the SMILES notation for 4-[(4-octoxyphenyl)methoxy]benzoic acid?
The canonical SMILES for 4-[(4-octoxyphenyl)methoxy]benzoic acid is CCCCCCCCOc1ccc(COc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-octoxyphenyl)methoxy]benzoic acid?
The InChIKey is YNWMVGSFVJYSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-2-3-4-5-6-7-16-25-20-12-8-18(9-13-20)17-26-21-14-10-19(11-15-21)22(23)24/h8-15H,2-7,16-17H2,1H3,(H,23,24).
What are the key properties of 4-[(4-octoxyphenyl)methoxy]benzoic acid?
4-[(4-octoxyphenyl)methoxy]benzoic acid has a molecular weight of 356.46 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-octoxyphenyl)methoxy]benzoic acid is sourced from PubChem (CID 57070929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).