3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C19H14Cl2F3NO3 — CID 5450018

IUPAC3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc12
InChIInChI=1S/C19H14Cl2F3NO3/c1-25(2)8-12-14(26)6-5-11-16(27)15(10-4-3-9(20)7-13(10)21)18(19(22,23)24)28-17(11)12/h3-7,26H,8H2,1-2H3
InChIKeyGHOHWHCXCLPJEI-UHFFFAOYSA-N
MW432.23 g/mol
LogP5.55
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 5450018) has the molecular formula C19H14Cl2F3NO3 and a molecular weight of 432.23 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID5450018
Molecular FormulaC19H14Cl2F3NO3
Molecular Weight432.23 g/mol
Exact Mass431.03
IUPAC Name3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc12
InChIInChI=1S/C19H14Cl2F3NO3/c1-25(2)8-12-14(26)6-5-11-16(27)15(10-4-3-9(20)7-13(10)21)18(19(22,23)24)28-17(11)12/h3-7,26H,8H2,1-2H3
InChIKeyGHOHWHCXCLPJEI-UHFFFAOYSA-N
XLogP5.55
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.23
LogP ≤ 55.55
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-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 5450018) is 3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc12.
What is the InChIKey of 3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is GHOHWHCXCLPJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO3/c1-25(2)8-12-14(26)6-5-11-16(27)15(10-4-3-9(20)7-13(10)21)18(19(22,23)24)28-17(11)12/h3-7,26H,8H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 432.23 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5450018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).