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

C24H24F3NO4 — CID 5322217

IUPAC7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CCC(C)CC3)c(O)ccc2c1=O
InChIInChI=1S/C24H24F3NO4/c1-14-9-11-28(12-10-14)13-17-18(29)8-7-16-21(30)20(15-5-3-4-6-19(15)31-2)23(24(25,26)27)32-22(16)17/h3-8,14,29H,9-13H2,1-2H3
InChIKeyHAPWWHVZBHABBY-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.42
Rot. Bonds4

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

7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 5322217) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
PubChem CID5322217
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CCC(C)CC3)c(O)ccc2c1=O
InChIInChI=1S/C24H24F3NO4/c1-14-9-11-28(12-10-14)13-17-18(29)8-7-16-21(30)20(15-5-3-4-6-19(15)31-2)23(24(25,26)27)32-22(16)17/h3-8,14,29H,9-13H2,1-2H3
InChIKeyHAPWWHVZBHABBY-UHFFFAOYSA-N
XLogP5.42
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one (CID 5322217) is 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CCC(C)CC3)c(O)ccc2c1=O.
What is the InChIKey of 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is HAPWWHVZBHABBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-14-9-11-28(12-10-14)13-17-18(29)8-7-16-21(30)20(15-5-3-4-6-19(15)31-2)23(24(25,26)27)32-22(16)17/h3-8,14,29H,9-13H2,1-2H3.
What are the key properties of 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one?
7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 447.45 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5322217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).