2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide

C27H22F3NO7 — CID 1189580

IUPAC2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc3c2)cc1
InChIInChI=1S/C27H22F3NO7/c1-34-17-7-5-16(6-8-17)31-23(32)14-37-18-9-10-19-21(13-18)38-26(27(28,29)30)24(25(19)33)15-4-11-20(35-2)22(12-15)36-3/h4-13H,14H2,1-3H3,(H,31,32)
InChIKeyNQPGDSRDIPVZSS-UHFFFAOYSA-N
MW529.47 g/mol
LogP5.52
Rot. Bonds8

About 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide

2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide (PubChem CID 1189580) has the molecular formula C27H22F3NO7 and a molecular weight of 529.47 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide
PubChem CID1189580
Molecular FormulaC27H22F3NO7
Molecular Weight529.47 g/mol
Exact Mass529.13
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc3c2)cc1
InChIInChI=1S/C27H22F3NO7/c1-34-17-7-5-16(6-8-17)31-23(32)14-37-18-9-10-19-21(13-18)38-26(27(28,29)30)24(25(19)33)15-4-11-20(35-2)22(12-15)36-3/h4-13H,14H2,1-3H3,(H,31,32)
InChIKeyNQPGDSRDIPVZSS-UHFFFAOYSA-N
XLogP5.52
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide
CID 2476232
propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2788873
2-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 2357934
N-(4-methoxyphenyl)-2-(4-oxo-2-phenylchromen-7-yl)oxyacetamide
CID 44587589
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4282780
N-(3-methoxyphenyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 29405385
2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-phenylacetamide
CID 7714067
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 4670583
N-(2,5-dimethoxyphenyl)-2-[2-methyl-4-oxo-3-(4-propan-2-ylphenyl)chromen-7-yl]oxyacetamide
CID 2185121
methyl 4-[[2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetyl]amino]benzoate
CID 26216445
N-(2-methoxyphenyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 29405460

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide (CID 1189580) is 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc3c2)cc1.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide?
The InChIKey is NQPGDSRDIPVZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO7/c1-34-17-7-5-16(6-8-17)31-23(32)14-37-18-9-10-19-21(13-18)38-26(27(28,29)30)24(25(19)33)15-4-11-20(35-2)22(12-15)36-3/h4-13H,14H2,1-3H3,(H,31,32).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide?
2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide has a molecular weight of 529.47 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1189580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).