3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one

C17H10Cl2F3NO3 — CID 2467447

IUPAC3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc2oc(=O)cc(Cn3cc(C(F)(F)F)cc(Cl)c3=O)c2cc1Cl
InChIInChI=1S/C17H10Cl2F3NO3/c1-8-2-14-11(5-12(8)18)9(3-15(24)26-14)6-23-7-10(17(20,21)22)4-13(19)16(23)25/h2-5,7H,6H2,1H3
InChIKeyJOTBQDGDIQPDAW-UHFFFAOYSA-N
MW404.17 g/mol
LogP4.64
Rot. Bonds2

About 3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one

3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 2467447) has the molecular formula C17H10Cl2F3NO3 and a molecular weight of 404.17 g/mol. Its IUPAC name is 3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID2467447
Molecular FormulaC17H10Cl2F3NO3
Molecular Weight404.17 g/mol
Exact Mass403.00
IUPAC Name3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc2oc(=O)cc(Cn3cc(C(F)(F)F)cc(Cl)c3=O)c2cc1Cl
InChIInChI=1S/C17H10Cl2F3NO3/c1-8-2-14-11(5-12(8)18)9(3-15(24)26-14)6-23-7-10(17(20,21)22)4-13(19)16(23)25/h2-5,7H,6H2,1H3
InChIKeyJOTBQDGDIQPDAW-UHFFFAOYSA-N
XLogP4.64
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.17
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 2458121
1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 2633443
1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
CID 7828925
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
3-chloro-5-(trifluoromethyl)-1-(trimethylsilylmethyl)pyridin-2-one
CID 56570581
1-(2-amino-2-methylpropyl)-3-chloro-5-(trifluoromethyl)pyridin-2-one
CID 82144141
3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5,5-diethylimidazolidine-2,4-dione
CID 7181061
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
1-[(5-bromothiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one
CID 55733622
1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one
CID 71881599
3-chloro-1-(2-oxopropyl)-5-(trifluoromethyl)pyridin-2-one
CID 8894290
6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
CID 7467569

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one (CID 2467447) is 3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one is Cc1cc2oc(=O)cc(Cn3cc(C(F)(F)F)cc(Cl)c3=O)c2cc1Cl.
What is the InChIKey of 3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is JOTBQDGDIQPDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3NO3/c1-8-2-14-11(5-12(8)18)9(3-15(24)26-14)6-23-7-10(17(20,21)22)4-13(19)16(23)25/h2-5,7H,6H2,1H3.
What are the key properties of 3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 404.17 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 2467447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).