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

C23H21ClF3NO3 — CID 5322439

IUPAC3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCC1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc23)C1
InChIInChI=1S/C23H21ClF3NO3/c1-13-5-4-10-28(11-13)12-16-18(29)9-8-15-20(30)19(14-6-2-3-7-17(14)24)22(23(25,26)27)31-21(15)16/h2-3,6-9,13,29H,4-5,10-12H2,1H3
InChIKeyCABJPKLEZUYNKQ-UHFFFAOYSA-N
MW451.87 g/mol
LogP6.07
Rot. Bonds3

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

3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 5322439) has the molecular formula C23H21ClF3NO3 and a molecular weight of 451.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
PubChem CID5322439
Molecular FormulaC23H21ClF3NO3
Molecular Weight451.87 g/mol
Exact Mass451.12
IUPAC Name3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCC1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc23)C1
InChIInChI=1S/C23H21ClF3NO3/c1-13-5-4-10-28(11-13)12-16-18(29)9-8-15-20(30)19(14-6-2-3-7-17(14)24)22(23(25,26)27)31-21(15)16/h2-3,6-9,13,29H,4-5,10-12H2,1H3
InChIKeyCABJPKLEZUYNKQ-UHFFFAOYSA-N
XLogP6.07
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (CID 5322439) is 3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is CC1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc23)C1.
What is the InChIKey of 3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is CABJPKLEZUYNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO3/c1-13-5-4-10-28(11-13)12-16-18(29)9-8-15-20(30)19(14-6-2-3-7-17(14)24)22(23(25,26)27)31-21(15)16/h2-3,6-9,13,29H,4-5,10-12H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 451.87 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5322439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).