2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid

C23H29FO4 — CID 19933694

IUPAC2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(-c2c(C(=O)O)ccc(O)c2F)cc1
InChIInChI=1S/C23H29FO4/c1-2-3-4-5-6-7-8-9-16-28-18-12-10-17(11-13-18)21-19(23(26)27)14-15-20(25)22(21)24/h10-15,25H,2-9,16H2,1H3,(H,26,27)
InChIKeyWDBLLUNCRXOIDO-UHFFFAOYSA-N
MW388.48 g/mol
LogP6.42
Rot. Bonds12

About 2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid

2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid (PubChem CID 19933694) has the molecular formula C23H29FO4 and a molecular weight of 388.48 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid
PubChem CID19933694
Molecular FormulaC23H29FO4
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(-c2c(C(=O)O)ccc(O)c2F)cc1
InChIInChI=1S/C23H29FO4/c1-2-3-4-5-6-7-8-9-16-28-18-12-10-17(11-13-18)21-19(23(26)27)14-15-20(25)22(21)24/h10-15,25H,2-9,16H2,1H3,(H,26,27)
InChIKeyWDBLLUNCRXOIDO-UHFFFAOYSA-N
XLogP6.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid
CID 70433276
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-(4-decoxyphenyl)benzoic acid
CID 19898368
4-decoxy-2-hexoxybenzoic acid
CID 141156533
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
ethane;4-octoxybenzoic acid
CID 144740890

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid?
The IUPAC name of 2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid (CID 19933694) is 2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid.
What is the SMILES notation for 2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid?
The canonical SMILES for 2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid is CCCCCCCCCCOc1ccc(-c2c(C(=O)O)ccc(O)c2F)cc1.
What is the InChIKey of 2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid?
The InChIKey is WDBLLUNCRXOIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO4/c1-2-3-4-5-6-7-8-9-16-28-18-12-10-17(11-13-18)21-19(23(26)27)14-15-20(25)22(21)24/h10-15,25H,2-9,16H2,1H3,(H,26,27).
What are the key properties of 2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid?
2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid has a molecular weight of 388.48 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid is sourced from PubChem (CID 19933694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).