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

C17H11ClF3NO4 — CID 2458121

IUPAC3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCOc1ccc2c(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc(=O)oc2c1
InChIInChI=1S/C17H11ClF3NO4/c1-25-11-2-3-12-9(4-15(23)26-14(12)6-11)7-22-8-10(17(19,20)21)5-13(18)16(22)24/h2-6,8H,7H2,1H3
InChIKeyJPFYAUZJLMRBOI-UHFFFAOYSA-N
MW385.73 g/mol
LogP3.68
Rot. Bonds3

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

3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 2458121) has the molecular formula C17H11ClF3NO4 and a molecular weight of 385.73 g/mol. Its IUPAC name is 3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID2458121
Molecular FormulaC17H11ClF3NO4
Molecular Weight385.73 g/mol
Exact Mass385.03
IUPAC Name3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCOc1ccc2c(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc(=O)oc2c1
InChIInChI=1S/C17H11ClF3NO4/c1-25-11-2-3-12-9(4-15(23)26-14(12)6-11)7-22-8-10(17(19,20)21)5-13(18)16(22)24/h2-6,8H,7H2,1H3
InChIKeyJPFYAUZJLMRBOI-UHFFFAOYSA-N
XLogP3.68
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.73
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 2467447
4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 3298244
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one
CID 36587616
1-[(7-methoxy-2-oxochromen-4-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 7756897
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile
CID 75508734
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
3-chloro-1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 34964059
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one
CID 111106910

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one (CID 2458121) is 3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one is COc1ccc2c(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc(=O)oc2c1.
What is the InChIKey of 3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is JPFYAUZJLMRBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO4/c1-25-11-2-3-12-9(4-15(23)26-14(12)6-11)7-22-8-10(17(19,20)21)5-13(18)16(22)24/h2-6,8H,7H2,1H3.
What are the key properties of 3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 385.73 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 2458121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).