3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one

C22H20ClF3N2O4 — CID 5307451

IUPAC3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C22H20ClF3N2O4/c1-27-8-10-28(11-9-27)12-14-16(29)7-6-13-18(30)20(21(22(24,25)26)32-19(13)14)31-17-5-3-2-4-15(17)23/h2-7,29H,8-12H2,1H3
InChIKeySMHCUWDRCFBKOR-UHFFFAOYSA-N
MW468.86 g/mol
LogP4.71
Rot. Bonds4

About 3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one

3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 5307451) has the molecular formula C22H20ClF3N2O4 and a molecular weight of 468.86 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
PubChem CID5307451
Molecular FormulaC22H20ClF3N2O4
Molecular Weight468.86 g/mol
Exact Mass468.11
IUPAC Name3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C22H20ClF3N2O4/c1-27-8-10-28(11-9-27)12-14-16(29)7-6-13-18(30)20(21(22(24,25)26)32-19(13)14)31-17-5-3-2-4-15(17)23/h2-7,29H,8-12H2,1H3
InChIKeySMHCUWDRCFBKOR-UHFFFAOYSA-N
XLogP4.71
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (CID 5307451) is 3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is CN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc23)CC1.
What is the InChIKey of 3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is SMHCUWDRCFBKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O4/c1-27-8-10-28(11-9-27)12-14-16(29)7-6-13-18(30)20(21(22(24,25)26)32-19(13)14)31-17-5-3-2-4-15(17)23/h2-7,29H,8-12H2,1H3.
What are the key properties of 3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 468.86 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5307451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).