3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one

C20H20N2O3 — CID 134145628

IUPAC3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one
SMILESO=c1oc2ccccc2c(N2CCN(c3ccccc3)CC2)c1CO
InChIInChI=1S/C20H20N2O3/c23-14-17-19(16-8-4-5-9-18(16)25-20(17)24)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9,23H,10-14H2
InChIKeyCPUPRERJPZTYAR-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.61
Rot. Bonds3

About 3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one

3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one (PubChem CID 134145628) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one
PubChem CID134145628
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one
SMILESO=c1oc2ccccc2c(N2CCN(c3ccccc3)CC2)c1CO
InChIInChI=1S/C20H20N2O3/c23-14-17-19(16-8-4-5-9-18(16)25-20(17)24)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9,23H,10-14H2
InChIKeyCPUPRERJPZTYAR-UHFFFAOYSA-N
XLogP2.61
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 54721006
4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 23004569
1,3-diphenyl-2,4-dihydrochromeno[4,3-d]pyrimidin-5-one
CID 172560960
3-(diethylamino)-4-(hydroxymethyl)chromen-2-one
CID 146674933
[2-(4-morpholin-4-ylphenyl)-1-benzofuran-3-yl]methanol
CID 11255320
3,4-diethylchromen-2-one
CID 11680028
2-methylidene-1-phenyl-3H-chromeno[4,3-b]pyrrol-4-one
CID 164681985
3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one
CID 4968105
2-oxo-4-(2-phenylethyl)chromene-3-carboxylic acid
CID 101228939
1-(4-methoxyphenyl)-3-phenyl-2,4-dihydrochromeno[4,3-d]pyrimidin-5-one
CID 172560964
4-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one
CID 132601710
2-(diethylamino)-N-(2-oxo-4-piperidin-1-ylchromen-3-yl)acetamide;hydrochloride
CID 24832216

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one?
The IUPAC name of 3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one (CID 134145628) is 3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one?
The canonical SMILES for 3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one is O=c1oc2ccccc2c(N2CCN(c3ccccc3)CC2)c1CO.
What is the InChIKey of 3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one?
The InChIKey is CPUPRERJPZTYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-14-17-19(16-8-4-5-9-18(16)25-20(17)24)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9,23H,10-14H2.
What are the key properties of 3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one?
3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one has a molecular weight of 336.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 134145628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).