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

C27H22F3NO5 — CID 20999802

IUPAC2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C27H22F3NO5/c1-15-12-19-22(13-16(15)2)36-25(17-8-10-18(34-3)11-9-17)26(24(19)33)35-14-23(32)31-21-7-5-4-6-20(21)27(28,29)30/h4-13H,14H2,1-3H3,(H,31,32)
InChIKeyHIUAHAVEEKEBSP-UHFFFAOYSA-N
MW497.47 g/mol
LogP6.12
Rot. Bonds6

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

2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 20999802) has the molecular formula C27H22F3NO5 and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID20999802
Molecular FormulaC27H22F3NO5
Molecular Weight497.47 g/mol
Exact Mass497.15
IUPAC Name2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C27H22F3NO5/c1-15-12-19-22(13-16(15)2)36-25(17-8-10-18(34-3)11-9-17)26(24(19)33)35-14-23(32)31-21-7-5-4-6-20(21)27(28,29)30/h4-13H,14H2,1-3H3,(H,31,32)
InChIKeyHIUAHAVEEKEBSP-UHFFFAOYSA-N
XLogP6.12
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(2-fluorophenyl)acetamide
CID 20999729
2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetic acid
CID 7742761
2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxy-N-(2,4-dimethoxyphenyl)acetamide
CID 21000993
2-[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21001390
2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20999901
ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 20999821
2-(3,5-dimethoxyphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7713877
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 20999810
N-(3,5-dichlorophenyl)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 20999510
2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chloro-2-methylphenyl)acetamide
CID 21001051
2-[2-(4-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-fluorophenyl)acetamide
CID 20999730
[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide (CID 20999802) is 2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OCC(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HIUAHAVEEKEBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO5/c1-15-12-19-22(13-16(15)2)36-25(17-8-10-18(34-3)11-9-17)26(24(19)33)35-14-23(32)31-21-7-5-4-6-20(21)27(28,29)30/h4-13H,14H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 497.47 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 20999802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).