1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one

C24H22N2O3 — CID 8689958

IUPAC1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(CN2CCN(c3ccc(O)cc3)CC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C24H22N2O3/c27-20-8-6-19(7-9-20)26-13-11-25(12-14-26)16-18-15-23(28)29-22-10-5-17-3-1-2-4-21(17)24(18)22/h1-10,15,27H,11-14,16H2
InChIKeyYSACGPPXAJXFEI-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.97
Rot. Bonds3

About 1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one

1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one (PubChem CID 8689958) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one
PubChem CID8689958
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(CN2CCN(c3ccc(O)cc3)CC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C24H22N2O3/c27-20-8-6-19(7-9-20)26-13-11-25(12-14-26)16-18-15-23(28)29-22-10-5-17-3-1-2-4-21(17)24(18)22/h1-10,15,27H,11-14,16H2
InChIKeyYSACGPPXAJXFEI-UHFFFAOYSA-N
XLogP3.97
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[(4-phenylpiperazin-1-yl)methyl]benzo[h]chromen-2-one
CID 3784957
1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one
CID 110020186
1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one
CID 38813999
1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one
CID 18775916
1-[(4-hydroxyanilino)methyl]benzo[f]chromen-3-one
CID 11347662
1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one
CID 167765478
6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
7-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975
6-hydroxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]chromen-2-one
CID 2036508
1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
CID 9339884
(3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate
CID 4857403
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one (CID 8689958) is 1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one is O=c1cc(CN2CCN(c3ccc(O)cc3)CC2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one?
The InChIKey is YSACGPPXAJXFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c27-20-8-6-19(7-9-20)26-13-11-25(12-14-26)16-18-15-23(28)29-22-10-5-17-3-1-2-4-21(17)24(18)22/h1-10,15,27H,11-14,16H2.
What are the key properties of 1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one?
1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one has a molecular weight of 386.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 8689958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).