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2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide

HCID 178656191
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Basic information

CAS
662155-94-4
Standard SMILES
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIKey
MMBQFNQJASJKOM-UHFFFAOYSA-N
Molecular formula
C29H27Cl2NO6
Average molar mass
556.4 g/mol
Monoisotopic mass
555.121543

Names & identifiers

Preferred name
2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
IUPAC
2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
English name
2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
Molecular formula
C29H27Cl2NO6
Molecular weight
556.43

Names & synonyms

2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamideAM-879/42011476STL558431AKOS0023433122-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamideAcetamide, 2-[2-chloro-6-methoxy-4-(2,3,4,5,6,7,8,9-octahydro-1,8-dioxo-1H-xanthen-9-yl)phenoxy]-N-(3-chloro-4-methylphenyl)-

Database identifiers

CAS
662155-94-4
PubChem CID
1006770

Properties

Computed structural properties

XLogP
4.8
Topological polar surface area
90.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
6
Heavy atoms
38
Formal charge
0
Complexity
983

Physicochemical properties

Boiling point
767.8 · 767.8±60.0 °C(Predicted)
Density
1.41 · 1.41±0.1 g/cm3(Predicted)
pka
12.41 · 12.41±0.70(Predicted)

Chemistry & industry

Suppliers1 total

SPECS[email protected]

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Compound notes

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