1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one

C24H28FNO2 — CID 57209308

IUPAC1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCN(C)Cc1ccc(C2CCC(O)C(C(=O)C=Cc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C24H28FNO2/c1-26(2)16-18-3-8-19(9-4-18)20-10-14-24(28)22(15-20)23(27)13-7-17-5-11-21(25)12-6-17/h3-9,11-13,20,22,24,28H,10,14-16H2,1-2H3
InChIKeyMZLZJABHIMUJAT-UHFFFAOYSA-N
MW381.49 g/mol
LogP4.41
Rot. Bonds6

About 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one

1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 57209308) has the molecular formula C24H28FNO2 and a molecular weight of 381.49 g/mol. Its IUPAC name is 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID57209308
Molecular FormulaC24H28FNO2
Molecular Weight381.49 g/mol
Exact Mass381.21
IUPAC Name1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCN(C)Cc1ccc(C2CCC(O)C(C(=O)C=Cc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C24H28FNO2/c1-26(2)16-18-3-8-19(9-4-18)20-10-14-24(28)22(15-20)23(27)13-7-17-5-11-21(25)12-6-17/h3-9,11-13,20,22,24,28H,10,14-16H2,1-2H3
InChIKeyMZLZJABHIMUJAT-UHFFFAOYSA-N
XLogP4.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one 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-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)propanoate
CID 21843704
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone
CID 57100637
2-fluoro-4-[7-(2-hydroxyacetyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N,N-dimethylbenzamide
CID 58055166
5,5-Bis(4-fluorophenyl)-3-(hydroxymethyl)-5-piperidin-1-ylpentan-2-one
CID 67739822
9-Hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one
CID 19742063
1-[4-[4-[(Dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride
CID 19742131
Benzene;1-[4-[4-[(dimethylamino)methyl]phenyl]-1-hydroxycyclohexyl]ethanone
CID 21843719
1-[5-[4-[[Bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 56975416
3-(4-Chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one
CID 56988654
(4-Chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone
CID 57002873
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]butan-1-one
CID 57005149
1-[5-[4-[(Dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57014885

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 57209308) is 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one is CN(C)Cc1ccc(C2CCC(O)C(C(=O)C=Cc3ccc(F)cc3)C2)cc1.
What is the InChIKey of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is MZLZJABHIMUJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO2/c1-26(2)16-18-3-8-19(9-4-18)20-10-14-24(28)22(15-20)23(27)13-7-17-5-11-21(25)12-6-17/h3-9,11-13,20,22,24,28H,10,14-16H2,1-2H3.
What are the key properties of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one?
1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 381.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 57209308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).