2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide

C25H15Cl3F3NO3 — CID 10187202

IUPAC2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2oc(=O)c(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(-c3cccc(Cl)c3)c2cc1Cl
InChIInChI=1S/C25H15Cl3F3NO3/c1-12-7-21-16(10-19(12)28)23(13-3-2-4-14(26)8-13)17(24(34)35-21)11-22(33)32-20-6-5-15(27)9-18(20)25(29,30)31/h2-10H,11H2,1H3,(H,32,33)
InChIKeyAYBCBJGYKNMJJF-UHFFFAOYSA-N
MW540.75 g/mol
LogP7.93
Rot. Bonds4

About 2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide

2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 10187202) has the molecular formula C25H15Cl3F3NO3 and a molecular weight of 540.75 g/mol. Its IUPAC name is 2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
PubChem CID10187202
Molecular FormulaC25H15Cl3F3NO3
Molecular Weight540.75 g/mol
Exact Mass539.01
IUPAC Name2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2oc(=O)c(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(-c3cccc(Cl)c3)c2cc1Cl
InChIInChI=1S/C25H15Cl3F3NO3/c1-12-7-21-16(10-19(12)28)23(13-3-2-4-14(26)8-13)17(24(34)35-21)11-22(33)32-20-6-5-15(27)9-18(20)25(29,30)31/h2-10H,11H2,1H3,(H,32,33)
InChIKeyAYBCBJGYKNMJJF-UHFFFAOYSA-N
XLogP7.93
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 57.93
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
(E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
CID 22267203
ethyl (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
CID 10282279
2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 87840786
(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
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-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 22267271
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-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 22267295
2-[6-(cyanomethyl)-7-methyl-2-oxo-4-phenylchromen-3-yl]-N-[4-methyl-2-(trifluoromethyl)phenyl]acetamide
CID 142108478
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-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide (CID 10187202) is 2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide is Cc1cc2oc(=O)c(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(-c3cccc(Cl)c3)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AYBCBJGYKNMJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl3F3NO3/c1-12-7-21-16(10-19(12)28)23(13-3-2-4-14(26)8-13)17(24(34)35-21)11-22(33)32-20-6-5-15(27)9-18(20)25(29,30)31/h2-10H,11H2,1H3,(H,32,33).
What are the key properties of 2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?
2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 540.75 g/mol, XLogP of 7.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 10187202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).