3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid

C17H17FO3 — CID 63073302

IUPAC3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCCCc2ccccc2)c(F)c1
InChIInChI=1S/C17H17FO3/c18-16-11-14(17(19)20)8-9-15(16)12-21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,20)
InChIKeyOJTZXCKFTYIJAH-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.67
Rot. Bonds7

About 3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid

3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid (PubChem CID 63073302) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid
PubChem CID63073302
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Name3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCCCc2ccccc2)c(F)c1
InChIInChI=1S/C17H17FO3/c18-16-11-14(17(19)20)8-9-15(16)12-21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,20)
InChIKeyOJTZXCKFTYIJAH-UHFFFAOYSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.67
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-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid
CID 82825751
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
3-fluoro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzoic acid
CID 107714150
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
3-fluoro-4-[(2-methoxyphenoxy)methyl]benzoic acid
CID 63072909
3-fluoro-4-[(2-methylphenoxy)methyl]benzoic acid
CID 63073082
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
4-fluoro-3-(2-hydroxyethoxymethyl)benzoic acid
CID 63072945
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
CID 114333678

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid (CID 63073302) is 3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid is O=C(O)c1ccc(COCCCc2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid?
The InChIKey is OJTZXCKFTYIJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3/c18-16-11-14(17(19)20)8-9-15(16)12-21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,20).
What are the key properties of 3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid?
3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid is sourced from PubChem (CID 63073302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).