2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide

C19H12ClF4NO3 — CID 141125659

IUPAC2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2oc(=O)c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(Cl)c2c1
InChIInChI=1S/C19H12ClF4NO3/c1-9-2-5-15-11(6-9)17(20)12(18(27)28-15)8-16(26)25-14-4-3-10(21)7-13(14)19(22,23)24/h2-7H,8H2,1H3,(H,25,26)
InChIKeyCYQHOKCZLMMZGD-UHFFFAOYSA-N
MW413.75 g/mol
LogP5.09
Rot. Bonds3

About 2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide

2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 141125659) has the molecular formula C19H12ClF4NO3 and a molecular weight of 413.75 g/mol. Its IUPAC name is 2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
PubChem CID141125659
Molecular FormulaC19H12ClF4NO3
Molecular Weight413.75 g/mol
Exact Mass413.04
IUPAC Name2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2oc(=O)c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(Cl)c2c1
InChIInChI=1S/C19H12ClF4NO3/c1-9-2-5-15-11(6-9)17(20)12(18(27)28-15)8-16(26)25-14-4-3-10(21)7-13(14)19(22,23)24/h2-7H,8H2,1H3,(H,25,26)
InChIKeyCYQHOKCZLMMZGD-UHFFFAOYSA-N
XLogP5.09
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.75
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[7-chloro-4-(3-chlorophenyl)-6-methyl-2-oxochromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 22267268
N-(2,4-difluorophenyl)-2-(6-methyl-2-oxo-4-phenylchromen-3-yl)acetamide
CID 21463165
2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 22267271
2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 10187202
2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 22267273
(2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid
CID 23031782
amino 3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
CID 76600686
2-chloro-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 83315794
ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylamino]acetate
CID 58938251
2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide
CID 142108478
ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate
CID 58938249
2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 173118504

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide (CID 141125659) is 2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide is Cc1ccc2oc(=O)c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(Cl)c2c1.
What is the InChIKey of 2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CYQHOKCZLMMZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4NO3/c1-9-2-5-15-11(6-9)17(20)12(18(27)28-15)8-16(26)25-14-4-3-10(21)7-13(14)19(22,23)24/h2-7H,8H2,1H3,(H,25,26).
What are the key properties of 2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide?
2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 413.75 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-methyl-2-oxochromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 141125659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).