4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol

C26H30FNO3 — CID 141166481

IUPAC4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol
SMILESCCCc1ccccc1-c1ccc(OCCN[C@H](C)[C@@H](O)c2ccc(O)cc2)c(F)c1
InChIInChI=1S/C26H30FNO3/c1-3-6-19-7-4-5-8-23(19)21-11-14-25(24(27)17-21)31-16-15-28-18(2)26(30)20-9-12-22(29)13-10-20/h4-5,7-14,17-18,26,28-30H,3,6,15-16H2,1-2H3/t18-,26-/m1/s1
InChIKeyOFGUOERZUAWGQY-WXTAPIANSA-N
MW423.53 g/mol
LogP5.24
Rot. Bonds10

About 4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol

4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol (PubChem CID 141166481) has the molecular formula C26H30FNO3 and a molecular weight of 423.53 g/mol. Its IUPAC name is 4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol.

Molecular Properties

Compound Name4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol
PubChem CID141166481
Molecular FormulaC26H30FNO3
Molecular Weight423.53 g/mol
Exact Mass423.22
IUPAC Name4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol
SMILESCCCc1ccccc1-c1ccc(OCCN[C@H](C)[C@@H](O)c2ccc(O)cc2)c(F)c1
InChIInChI=1S/C26H30FNO3/c1-3-6-19-7-4-5-8-23(19)21-11-14-25(24(27)17-21)31-16-15-28-18(2)26(30)20-9-12-22(29)13-10-20/h4-5,7-14,17-18,26,28-30H,3,6,15-16H2,1-2H3/t18-,26-/m1/s1
InChIKeyOFGUOERZUAWGQY-WXTAPIANSA-N
XLogP5.24
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol 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

4-[2-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenoxy]ethylamino]-1-hydroxypropyl]phenol
CID 90729590
4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141094592
4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141166475
4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid
CID 10346356
4-[1-hydroxy-2-[3-(2-methoxyphenyl)propylamino]propyl]phenol
CID 110185141
2-fluoro-4-(2-fluorophenyl)-1-propoxybenzene
CID 174492898
N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine
CID 55088305
4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol
CID 23090805
2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene
CID 161025706
4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid
CID 10320009
benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 68544588
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol?
The IUPAC name of 4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol (CID 141166481) is 4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol.
What is the SMILES notation for 4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol?
The canonical SMILES for 4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol is CCCc1ccccc1-c1ccc(OCCN[C@H](C)[C@@H](O)c2ccc(O)cc2)c(F)c1.
What is the InChIKey of 4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol?
The InChIKey is OFGUOERZUAWGQY-WXTAPIANSA-N. The full InChI is InChI=1S/C26H30FNO3/c1-3-6-19-7-4-5-8-23(19)21-11-14-25(24(27)17-21)31-16-15-28-18(2)26(30)20-9-12-22(29)13-10-20/h4-5,7-14,17-18,26,28-30H,3,6,15-16H2,1-2H3/t18-,26-/m1/s1.
What are the key properties of 4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol?
4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol has a molecular weight of 423.53 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol is sourced from PubChem (CID 141166481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).