4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one

C20H20N2O3 — CID 54721006

IUPAC4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H20N2O3/c23-19-16-8-4-5-9-18(16)25-20(24)17(19)14-21-10-12-22(13-11-21)15-6-2-1-3-7-15/h1-9,23H,10-14H2
InChIKeyZPLZNGXAKLHZAC-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.82
Rot. Bonds3

About 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one

4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one (PubChem CID 54721006) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
PubChem CID54721006
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H20N2O3/c23-19-16-8-4-5-9-18(16)25-20(24)17(19)14-21-10-12-22(13-11-21)15-6-2-1-3-7-15/h1-9,23H,10-14H2
InChIKeyZPLZNGXAKLHZAC-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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

3-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)chromen-2-one
CID 134145628
4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 23004569
2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione
CID 54676492
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
4-amino-3-(piperidin-1-ylmethyl)chromen-2-one
CID 2754629
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one
CID 71708767
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
3-hydroxy-2-(morpholin-4-ylmethyl)-6-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 91640157
4-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one
CID 132601710

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one (CID 54721006) is 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one is O=c1oc2ccccc2c(O)c1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one?
The InChIKey is ZPLZNGXAKLHZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-19-16-8-4-5-9-18(16)25-20(24)17(19)14-21-10-12-22(13-11-21)15-6-2-1-3-7-15/h1-9,23H,10-14H2.
What are the key properties of 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one?
4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one has a molecular weight of 336.39 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 54721006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).