7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one

C22H24N2O4 — CID 7205030

IUPAC7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one
SMILESO=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1ccccc1
InChIInChI=1S/C22H24N2O4/c25-13-12-23-8-10-24(11-9-23)15-19-20(26)7-6-17-14-18(22(27)28-21(17)19)16-4-2-1-3-5-16/h1-7,14,25-26H,8-13,15H2
InChIKeyITOWSDVHZUUWMC-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.28
Rot. Bonds5

About 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one

7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one (PubChem CID 7205030) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one
PubChem CID7205030
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one
SMILESO=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1ccccc1
InChIInChI=1S/C22H24N2O4/c25-13-12-23-8-10-24(11-9-23)15-19-20(26)7-6-17-14-18(22(27)28-21(17)19)16-4-2-1-3-5-16/h1-7,14,25-26H,8-13,15H2
InChIKeyITOWSDVHZUUWMC-UHFFFAOYSA-N
XLogP2.28
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
CID 6217414
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
CID 6236023
7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
CID 136752880
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371
7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one
CID 136887119
8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
CID 6235858
8-(azepan-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6217143
7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 6200999
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
7-hydroxy-8-iodo-3-phenylchromen-2-one
CID 12695316
7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 21159655
7-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-8-(morpholin-4-ylmethyl)chromen-2-one
CID 6263219

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one?
The IUPAC name of 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one (CID 7205030) is 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one.
What is the SMILES notation for 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one?
The canonical SMILES for 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one is O=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1ccccc1.
What is the InChIKey of 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one?
The InChIKey is ITOWSDVHZUUWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-13-12-23-8-10-24(11-9-23)15-19-20(26)7-6-17-14-18(22(27)28-21(17)19)16-4-2-1-3-5-16/h1-7,14,25-26H,8-13,15H2.
What are the key properties of 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one?
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one has a molecular weight of 380.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one is sourced from PubChem (CID 7205030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).