5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride

C24H31ClN2O4 — CID 117069117

IUPAC5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride
SMILESCC1(C)CC(=O)c2c(O)cc(OCCCN3CCN(c4ccccc4)CC3)cc2O1.Cl
InChIInChI=1S/C24H30N2O4.ClH/c1-24(2)17-21(28)23-20(27)15-19(16-22(23)30-24)29-14-6-9-25-10-12-26(13-11-25)18-7-4-3-5-8-18;/h3-5,7-8,15-16,27H,6,9-14,17H2,1-2H3;1H
InChIKeyXJJOLSVRGRFTAS-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.15
Rot. Bonds6

About 5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride

5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride (PubChem CID 117069117) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is 5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride.

Molecular Properties

Compound Name5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride
PubChem CID117069117
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride
SMILESCC1(C)CC(=O)c2c(O)cc(OCCCN3CCN(c4ccccc4)CC3)cc2O1.Cl
InChIInChI=1S/C24H30N2O4.ClH/c1-24(2)17-21(28)23-20(27)15-19(16-22(23)30-24)29-14-6-9-25-10-12-26(13-11-25)18-7-4-3-5-8-18;/h3-5,7-8,15-16,27H,6,9-14,17H2,1-2H3;1H
InChIKeyXJJOLSVRGRFTAS-UHFFFAOYSA-N
XLogP4.15
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
5,5-dimethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-oxazolidine-2,4-dione
CID 86293406
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
(2R,3S)-2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-3-methylpentanoic acid
CID 51809122
6-[3-(4-phenylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-inden-5-ol;hydrochloride
CID 45264711
1-phenyl-4-[2-(4-phenylphenoxy)ethyl]piperazine
CID 94036722
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
1-ethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one;dihydrochloride
CID 12899515
4-[2-(4-phenylpiperazin-1-yl)ethoxy]benzene-1,2-diamine
CID 11404189
N-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide
CID 110207200
2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-(1,3-thiazol-2-yl)acetamide
CID 8016128
1-[3-[2-(4-fluorophenyl)-1,3-benzodioxol-2-yl]propyl]-4-phenylpiperazine
CID 154133868

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride?
The IUPAC name of 5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride (CID 117069117) is 5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride.
What is the SMILES notation for 5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride?
The canonical SMILES for 5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride is CC1(C)CC(=O)c2c(O)cc(OCCCN3CCN(c4ccccc4)CC3)cc2O1.Cl.
What is the InChIKey of 5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride?
The InChIKey is XJJOLSVRGRFTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4.ClH/c1-24(2)17-21(28)23-20(27)15-19(16-22(23)30-24)29-14-6-9-25-10-12-26(13-11-25)18-7-4-3-5-8-18;/h3-5,7-8,15-16,27H,6,9-14,17H2,1-2H3;1H.
What are the key properties of 5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride?
5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3H-chromen-4-one;hydrochloride is sourced from PubChem (CID 117069117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).