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

C24H28ClNO2 — CID 56988654

IUPAC3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one
SMILESCN(C)Cc1ccc(C2CCC(O)C(C(=O)C=Cc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C24H28ClNO2/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
InChIKeyIVDYOGLBZQIHFT-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.93
Rot. Bonds6

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

3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one (PubChem CID 56988654) has the molecular formula C24H28ClNO2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one
PubChem CID56988654
Molecular FormulaC24H28ClNO2
Molecular Weight397.95 g/mol
Exact Mass397.18
IUPAC Name3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one
SMILESCN(C)Cc1ccc(C2CCC(O)C(C(=O)C=Cc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C24H28ClNO2/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
InChIKeyIVDYOGLBZQIHFT-UHFFFAOYSA-N
XLogP4.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone
CID 57100637
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 57209308
trans-O-(4-chlorophenylacetyl)-4-(4-dimethylaminomethylphenyl)-cyclohexanol
CID 9886451
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-chlorophenyl)propanoate
CID 21843706
1-[5-[4-[[Bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 56975416
(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
2-(4-Chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone
CID 57021175
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one
CID 57023963
2-(4-Chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57031503
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-methylphenyl)ethanone
CID 57039631

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one (CID 56988654) is 3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one is CN(C)Cc1ccc(C2CCC(O)C(C(=O)C=Cc3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one?
The InChIKey is IVDYOGLBZQIHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO2/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 3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one?
3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one has a molecular weight of 397.95 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one is sourced from PubChem (CID 56988654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).