3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

C21H21ClN2O4 — CID 54691372

IUPAC3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
SMILESCN1CCN(Cc2c(O)ccc3c(O)c(-c4ccc(Cl)cc4)c(=O)oc23)CC1
InChIInChI=1S/C21H21ClN2O4/c1-23-8-10-24(11-9-23)12-16-17(25)7-6-15-19(26)18(21(27)28-20(15)16)13-2-4-14(22)5-3-13/h2-7,25-26H,8-12H2,1H3
InChIKeyAGWFUSWJRVKGBP-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.27
Rot. Bonds3

About 3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one (PubChem CID 54691372) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
PubChem CID54691372
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
SMILESCN1CCN(Cc2c(O)ccc3c(O)c(-c4ccc(Cl)cc4)c(=O)oc23)CC1
InChIInChI=1S/C21H21ClN2O4/c1-23-8-10-24(11-9-23)12-16-17(25)7-6-15-19(26)18(21(27)28-20(15)16)13-2-4-14(22)5-3-13/h2-7,25-26H,8-12H2,1H3
InChIKeyAGWFUSWJRVKGBP-UHFFFAOYSA-N
XLogP3.27
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one (CID 54691372) is 3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one is CN1CCN(Cc2c(O)ccc3c(O)c(-c4ccc(Cl)cc4)c(=O)oc23)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The InChIKey is AGWFUSWJRVKGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-23-8-10-24(11-9-23)12-16-17(25)7-6-15-19(26)18(21(27)28-20(15)16)13-2-4-14(22)5-3-13/h2-7,25-26H,8-12H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one has a molecular weight of 400.86 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4,7-dihydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 54691372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).