2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide

C24H21ClF3NO7S — CID 146460136

IUPAC2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide
SMILESO=C(COCCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1)NS(=O)(=O)C1CC1
InChIInChI=1S/C24H21ClF3NO7S/c25-18-4-1-3-16-19(30)12-21(36-23(16)18)17-8-5-14(24(26,27)28)11-20(17)35-10-2-9-34-13-22(31)29-37(32,33)15-6-7-15/h1,3-5,8,11-12,15H,2,6-7,9-10,13H2,(H,29,31)
InChIKeyJEARELWKLDUAGH-UHFFFAOYSA-N
MW559.95 g/mol
LogP4.53
Rot. Bonds10

About 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide

2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide (PubChem CID 146460136) has the molecular formula C24H21ClF3NO7S and a molecular weight of 559.95 g/mol. Its IUPAC name is 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide.

Molecular Properties

Compound Name2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide
PubChem CID146460136
Molecular FormulaC24H21ClF3NO7S
Molecular Weight559.95 g/mol
Exact Mass559.07
IUPAC Name2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide
SMILESO=C(COCCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1)NS(=O)(=O)C1CC1
InChIInChI=1S/C24H21ClF3NO7S/c25-18-4-1-3-16-19(30)12-21(36-23(16)18)17-8-5-14(24(26,27)28)11-20(17)35-10-2-9-34-13-22(31)29-37(32,33)15-6-7-15/h1,3-5,8,11-12,15H,2,6-7,9-10,13H2,(H,29,31)
InChIKeyJEARELWKLDUAGH-UHFFFAOYSA-N
XLogP4.53
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.95
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide?
The IUPAC name of 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide (CID 146460136) is 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide.
What is the SMILES notation for 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide?
The canonical SMILES for 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide is O=C(COCCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1)NS(=O)(=O)C1CC1.
What is the InChIKey of 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide?
The InChIKey is JEARELWKLDUAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO7S/c25-18-4-1-3-16-19(30)12-21(36-23(16)18)17-8-5-14(24(26,27)28)11-20(17)35-10-2-9-34-13-22(31)29-37(32,33)15-6-7-15/h1,3-5,8,11-12,15H,2,6-7,9-10,13H2,(H,29,31).
What are the key properties of 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide?
2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide has a molecular weight of 559.95 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-cyclopropylsulfonylacetamide is sourced from PubChem (CID 146460136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).