2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid

C24H31FO3 — CID 67798718

IUPAC2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid
SMILESCCCCCCCCCC(F)c1cc(OCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C24H31FO3/c1-2-3-4-5-6-7-11-14-23(25)22-17-20(15-16-21(22)24(26)27)28-18-19-12-9-8-10-13-19/h8-10,12-13,15-17,23H,2-7,11,14,18H2,1H3,(H,26,27)
InChIKeyZICNGVUMZMCBHB-UHFFFAOYSA-N
MW386.51 g/mol
LogP7.12
Rot. Bonds13

About 2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid

2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid (PubChem CID 67798718) has the molecular formula C24H31FO3 and a molecular weight of 386.51 g/mol. Its IUPAC name is 2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid
PubChem CID67798718
Molecular FormulaC24H31FO3
Molecular Weight386.51 g/mol
Exact Mass386.23
IUPAC Name2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid
SMILESCCCCCCCCCC(F)c1cc(OCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C24H31FO3/c1-2-3-4-5-6-7-11-14-23(25)22-17-20(15-16-21(22)24(26)27)28-18-19-12-9-8-10-13-19/h8-10,12-13,15-17,23H,2-7,11,14,18H2,1H3,(H,26,27)
InChIKeyZICNGVUMZMCBHB-UHFFFAOYSA-N
XLogP7.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxy-2-propan-2-ylbenzoic acid
CID 23134235
4-phenylmethoxy-2-(1-trimethylsilylethyl)benzoic acid
CID 70159916
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
ethane;4-phenylmethoxyphthalic acid
CID 90802135
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
CID 86036913
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
2-(2-methylpropoxy)-4-phenylmethoxybenzoic acid
CID 10709345

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid?
The IUPAC name of 2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid (CID 67798718) is 2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid?
The canonical SMILES for 2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid is CCCCCCCCCC(F)c1cc(OCc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid?
The InChIKey is ZICNGVUMZMCBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FO3/c1-2-3-4-5-6-7-11-14-23(25)22-17-20(15-16-21(22)24(26)27)28-18-19-12-9-8-10-13-19/h8-10,12-13,15-17,23H,2-7,11,14,18H2,1H3,(H,26,27).
What are the key properties of 2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid?
2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid has a molecular weight of 386.51 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 67798718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).