4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one

C23H24ClFN2O2 — CID 46367757

IUPAC4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN3CCN(Cc4c(F)cccc4Cl)CC3)c2c1
InChIInChI=1S/C23H24ClFN2O2/c1-2-16-6-7-22-18(12-16)17(13-23(28)29-22)14-26-8-10-27(11-9-26)15-19-20(24)4-3-5-21(19)25/h3-7,12-13H,2,8-11,14-15H2,1H3
InChIKeyLGVFDQSSBRUMJZ-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.47
Rot. Bonds5

About 4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one

4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one (PubChem CID 46367757) has the molecular formula C23H24ClFN2O2 and a molecular weight of 414.91 g/mol. Its IUPAC name is 4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
PubChem CID46367757
Molecular FormulaC23H24ClFN2O2
Molecular Weight414.91 g/mol
Exact Mass414.15
IUPAC Name4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
SMILESCCc1ccc2oc(=O)cc(CN3CCN(Cc4c(F)cccc4Cl)CC3)c2c1
InChIInChI=1S/C23H24ClFN2O2/c1-2-16-6-7-22-18(12-16)17(13-23(28)29-22)14-26-8-10-27(11-9-26)15-19-20(24)4-3-5-21(19)25/h3-7,12-13H,2,8-11,14-15H2,1H3
InChIKeyLGVFDQSSBRUMJZ-UHFFFAOYSA-N
XLogP4.47
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856
4-[[4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
CID 17251288
4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-ethylchromen-2-one
CID 7198589
N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251293
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 55351153
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46367769
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22195379
3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde
CID 46367767
6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 92878461
4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride
CID 172897450
4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 55355688

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one?
The IUPAC name of 4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one (CID 46367757) is 4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one.
What is the SMILES notation for 4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one?
The canonical SMILES for 4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one is CCc1ccc2oc(=O)cc(CN3CCN(Cc4c(F)cccc4Cl)CC3)c2c1.
What is the InChIKey of 4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one?
The InChIKey is LGVFDQSSBRUMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2/c1-2-16-6-7-22-18(12-16)17(13-23(28)29-22)14-26-8-10-27(11-9-26)15-19-20(24)4-3-5-21(19)25/h3-7,12-13H,2,8-11,14-15H2,1H3.
What are the key properties of 4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one?
4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one has a molecular weight of 414.91 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one is sourced from PubChem (CID 46367757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).