2-[4-(4-octoxyphenyl)phenoxy]propanoic acid

C23H30O4 — CID 71341870

IUPAC2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(C)C(=O)O)cc2)cc1
InChIInChI=1S/C23H30O4/c1-3-4-5-6-7-8-17-26-21-13-9-19(10-14-21)20-11-15-22(16-12-20)27-18(2)23(24)25/h9-16,18H,3-8,17H2,1-2H3,(H,24,25)
InChIKeySEGGCDPYGIORIA-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.94
Rot. Bonds12

About 2-[4-(4-octoxyphenyl)phenoxy]propanoic acid

2-[4-(4-octoxyphenyl)phenoxy]propanoic acid (PubChem CID 71341870) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[4-(4-octoxyphenyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
PubChem CID71341870
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(C)C(=O)O)cc2)cc1
InChIInChI=1S/C23H30O4/c1-3-4-5-6-7-8-17-26-21-13-9-19(10-14-21)20-11-15-22(16-12-20)27-18(2)23(24)25/h9-16,18H,3-8,17H2,1-2H3,(H,24,25)
InChIKeySEGGCDPYGIORIA-UHFFFAOYSA-N
XLogP5.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.94
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-(4-octylphenoxy)propanoic acid
CID 158773320
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate
CID 18637919
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene
CID 14418859
[4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate
CID 101354081
2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
2-phenoxypropanoic acid;11-phenoxyundecanoic acid
CID 67508257

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-octoxyphenyl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-(4-octoxyphenyl)phenoxy]propanoic acid (CID 71341870) is 2-[4-(4-octoxyphenyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(4-octoxyphenyl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-(4-octoxyphenyl)phenoxy]propanoic acid is CCCCCCCCOc1ccc(-c2ccc(OC(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-octoxyphenyl)phenoxy]propanoic acid?
The InChIKey is SEGGCDPYGIORIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-3-4-5-6-7-8-17-26-21-13-9-19(10-14-21)20-11-15-22(16-12-20)27-18(2)23(24)25/h9-16,18H,3-8,17H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(4-octoxyphenyl)phenoxy]propanoic acid?
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid has a molecular weight of 370.49 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-octoxyphenyl)phenoxy]propanoic acid is sourced from PubChem (CID 71341870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).