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

C25H16BrClF3NO3 — CID 87840786

IUPAC2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2c(-c3cccc(Br)c3)c(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)oc2cc1Cl
InChIInChI=1S/C25H16BrClF3NO3/c1-13-9-16-21(12-19(13)27)34-24(33)17(23(16)14-5-4-6-15(26)10-14)11-22(32)31-20-8-3-2-7-18(20)25(28,29)30/h2-10,12H,11H2,1H3,(H,31,32)
InChIKeyIRXINDRWWRJXMM-UHFFFAOYSA-N
MW550.76 g/mol
LogP7.38
Rot. Bonds4

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

2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 87840786) has the molecular formula C25H16BrClF3NO3 and a molecular weight of 550.76 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID87840786
Molecular FormulaC25H16BrClF3NO3
Molecular Weight550.76 g/mol
Exact Mass549.00
IUPAC Name2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2c(-c3cccc(Br)c3)c(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)oc2cc1Cl
InChIInChI=1S/C25H16BrClF3NO3/c1-13-9-16-21(12-19(13)27)34-24(33)17(23(16)14-5-4-6-15(26)10-14)11-22(32)31-20-8-3-2-7-18(20)25(28,29)30/h2-10,12H,11H2,1H3,(H,31,32)
InChIKeyIRXINDRWWRJXMM-UHFFFAOYSA-N
XLogP7.38
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 57.38
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
2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 10187202
(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 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate
CID 54752976
2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide
CID 87932138
(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
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
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-[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-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 87840786) is 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1cc2c(-c3cccc(Br)c3)c(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)oc2cc1Cl.
What is the InChIKey of 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IRXINDRWWRJXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrClF3NO3/c1-13-9-16-21(12-19(13)27)34-24(33)17(23(16)14-5-4-6-15(26)10-14)11-22(32)31-20-8-3-2-7-18(20)25(28,29)30/h2-10,12H,11H2,1H3,(H,31,32).
What are the key properties of 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 550.76 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 87840786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).