5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid

C18H20FNO4 — CID 21314019

IUPAC5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(C(O)CNCCCc2ccc(F)cc2)ccc1O
InChIInChI=1S/C18H20FNO4/c19-14-6-3-12(4-7-14)2-1-9-20-11-17(22)13-5-8-16(21)15(10-13)18(23)24/h3-8,10,17,20-22H,1-2,9,11H2,(H,23,24)
InChIKeyVOJUIYRCEDKFBS-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.49
Rot. Bonds8

About 5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid

5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid (PubChem CID 21314019) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is 5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid
PubChem CID21314019
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(C(O)CNCCCc2ccc(F)cc2)ccc1O
InChIInChI=1S/C18H20FNO4/c19-14-6-3-12(4-7-14)2-1-9-20-11-17(22)13-5-8-16(21)15(10-13)18(23)24/h3-8,10,17,20-22H,1-2,9,11H2,(H,23,24)
InChIKeyVOJUIYRCEDKFBS-UHFFFAOYSA-N
XLogP2.49
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 12814711
1-(3-fluorophenyl)-2-(3-phenylpropylamino)ethanol
CID 60906498
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol
CID 54547683
methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933221
methyl 4-[3-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933215
2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 69056294
2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid
CID 70049646
4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924
4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid
CID 19069897
bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid
CID 130302088

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid (CID 21314019) is 5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid is O=C(O)c1cc(C(O)CNCCCc2ccc(F)cc2)ccc1O.
What is the InChIKey of 5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid?
The InChIKey is VOJUIYRCEDKFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4/c19-14-6-3-12(4-7-14)2-1-9-20-11-17(22)13-5-8-16(21)15(10-13)18(23)24/h3-8,10,17,20-22H,1-2,9,11H2,(H,23,24).
What are the key properties of 5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid?
5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid has a molecular weight of 333.36 g/mol, XLogP of 2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 21314019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).