2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide

C28H24F3NO6 — CID 20999901

IUPAC2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C28H24F3NO6/c1-15-10-20-22(11-16(15)2)38-26(17-8-9-21(35-3)23(12-17)36-4)27(25(20)34)37-14-24(33)32-19-7-5-6-18(13-19)28(29,30)31/h5-13H,14H2,1-4H3,(H,32,33)
InChIKeyPQPZCQCLJBIQRP-UHFFFAOYSA-N
MW527.50 g/mol
LogP6.13
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 20999901) has the molecular formula C28H24F3NO6 and a molecular weight of 527.50 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID20999901
Molecular FormulaC28H24F3NO6
Molecular Weight527.50 g/mol
Exact Mass527.16
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C28H24F3NO6/c1-15-10-20-22(11-16(15)2)38-26(17-8-9-21(35-3)23(12-17)36-4)27(25(20)34)37-14-24(33)32-19-7-5-6-18(13-19)28(29,30)31/h5-13H,14H2,1-4H3,(H,32,33)
InChIKeyPQPZCQCLJBIQRP-UHFFFAOYSA-N
XLogP6.13
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-6,7-dimethyl-3-(2-oxopropoxy)chromen-4-one
CID 7742836
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 20999891
2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 20999920
2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 20999908
2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20999802
2-[2-(4-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-fluorophenyl)acetamide
CID 20999730
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1149747
2-[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21001390
2-(4-bromo-2,6-dimethylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17197570
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913496
2-[2-(4-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(2-fluorophenyl)acetamide
CID 20999729

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide (CID 20999901) is 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PQPZCQCLJBIQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO6/c1-15-10-20-22(11-16(15)2)38-26(17-8-9-21(35-3)23(12-17)36-4)27(25(20)34)37-14-24(33)32-19-7-5-6-18(13-19)28(29,30)31/h5-13H,14H2,1-4H3,(H,32,33).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 527.50 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 20999901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).