2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide

C20H15ClF3NO5 — CID 146460050

IUPAC2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide
SMILESO=C(COc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1)NCCO
InChIInChI=1S/C20H15ClF3NO5/c21-14-3-1-2-12-15(27)9-17(30-19(12)14)13-5-4-11(20(22,23)24)8-16(13)29-10-18(28)25-6-7-26/h1-5,8-9,26H,6-7,10H2,(H,25,28)
InChIKeyLAABJZGQBKDUEG-UHFFFAOYSA-N
MW441.79 g/mol
LogP3.62
Rot. Bonds6

About 2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide

2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide (PubChem CID 146460050) has the molecular formula C20H15ClF3NO5 and a molecular weight of 441.79 g/mol. Its IUPAC name is 2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide
PubChem CID146460050
Molecular FormulaC20H15ClF3NO5
Molecular Weight441.79 g/mol
Exact Mass441.06
IUPAC Name2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide
SMILESO=C(COc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1)NCCO
InChIInChI=1S/C20H15ClF3NO5/c21-14-3-1-2-12-15(27)9-17(30-19(12)14)13-5-4-11(20(22,23)24)8-16(13)29-10-18(28)25-6-7-26/h1-5,8-9,26H,6-7,10H2,(H,25,28)
InChIKeyLAABJZGQBKDUEG-UHFFFAOYSA-N
XLogP3.62
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.79
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide (CID 146460050) is 2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide is O=C(COc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1)NCCO.
What is the InChIKey of 2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide?
The InChIKey is LAABJZGQBKDUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO5/c21-14-3-1-2-12-15(27)9-17(30-19(12)14)13-5-4-11(20(22,23)24)8-16(13)29-10-18(28)25-6-7-26/h1-5,8-9,26H,6-7,10H2,(H,25,28).
What are the key properties of 2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide?
2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide has a molecular weight of 441.79 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 146460050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).