[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate

C26H36FNO4 — CID 175256723

IUPAC[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C(O)(CCCN(C)C)c2ccc(F)cc2)c(CCCCCO)c1
InChIInChI=1S/C26H36FNO4/c1-20(30)32-19-21-9-14-25(22(18-21)8-5-4-6-17-29)26(31,15-7-16-28(2)3)23-10-12-24(27)13-11-23/h9-14,18,29,31H,4-8,15-17,19H2,1-3H3
InChIKeyRRLJFYLTDPQBPB-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.17
Rot. Bonds13

About [4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate

[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate (PubChem CID 175256723) has the molecular formula C26H36FNO4 and a molecular weight of 445.58 g/mol. Its IUPAC name is [4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate
PubChem CID175256723
Molecular FormulaC26H36FNO4
Molecular Weight445.58 g/mol
Exact Mass445.26
IUPAC Name[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C(O)(CCCN(C)C)c2ccc(F)cc2)c(CCCCCO)c1
InChIInChI=1S/C26H36FNO4/c1-20(30)32-19-21-9-14-25(22(18-21)8-5-4-6-17-29)26(31,15-7-16-28(2)3)23-10-12-24(27)13-11-23/h9-14,18,29,31H,4-8,15-17,19H2,1-3H3
InChIKeyRRLJFYLTDPQBPB-UHFFFAOYSA-N
XLogP4.17
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate 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-(dimethylamino)-1-(2-ethyl-4-methylphenyl)-1-(4-fluorophenyl)butan-1-ol
CID 59994702
4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 76965636
4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol
CID 58833747
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850
[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
CID 142841206
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
CID 142744275
4-[3-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzamide
CID 23599702
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
CID 67006069
(4-fluorophenyl)methyl acetate
CID 14793785
3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride
CID 175764956
[4-[7-(dimethylamino)heptyl]phenyl]-(4-fluorophenyl)methanone
CID 19883676
4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile
CID 91383759

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate?
The IUPAC name of [4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate (CID 175256723) is [4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate.
What is the SMILES notation for [4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate?
The canonical SMILES for [4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate is CC(=O)OCc1ccc(C(O)(CCCN(C)C)c2ccc(F)cc2)c(CCCCCO)c1.
What is the InChIKey of [4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate?
The InChIKey is RRLJFYLTDPQBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FNO4/c1-20(30)32-19-21-9-14-25(22(18-21)8-5-4-6-17-29)26(31,15-7-16-28(2)3)23-10-12-24(27)13-11-23/h9-14,18,29,31H,4-8,15-17,19H2,1-3H3.
What are the key properties of [4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate?
[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate has a molecular weight of 445.58 g/mol, XLogP of 4.17, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate is sourced from PubChem (CID 175256723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).