2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide

C28H25Cl2NO5 — CID 126228804

IUPAC2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2c(Cl)cc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2Cl)cc1
InChIInChI=1S/C28H25Cl2NO5/c1-15-8-10-17(11-9-15)31-24(34)14-35-28-18(29)12-16(13-19(28)30)25-26-20(32)4-2-6-22(26)36-23-7-3-5-21(33)27(23)25/h8-13,25H,2-7,14H2,1H3,(H,31,34)
InChIKeyCOKCXHWYEAGJDY-UHFFFAOYSA-N
MW526.42 g/mol
LogP6.45
Rot. Bonds5

About 2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide

2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126228804) has the molecular formula C28H25Cl2NO5 and a molecular weight of 526.42 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126228804
Molecular FormulaC28H25Cl2NO5
Molecular Weight526.42 g/mol
Exact Mass525.11
IUPAC Name2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2c(Cl)cc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2Cl)cc1
InChIInChI=1S/C28H25Cl2NO5/c1-15-8-10-17(11-9-15)31-24(34)14-35-28-18(29)12-16(13-19(28)30)25-26-20(32)4-2-6-22(26)36-23-7-3-5-21(33)27(23)25/h8-13,25H,2-7,14H2,1H3,(H,31,34)
InChIKeyCOKCXHWYEAGJDY-UHFFFAOYSA-N
XLogP6.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,6-dichloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126270664
2-[2,6-dichloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126274832
2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126393266
2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
CID 126366186
2-[2,6-dichloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126230876
2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126261766
2-[2,6-dichloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126263998
2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126261859
2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 1006823
2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126382700
2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126267362
2-[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126264022

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide (CID 126228804) is 2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Cl)cc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2Cl)cc1.
What is the InChIKey of 2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is COKCXHWYEAGJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2NO5/c1-15-8-10-17(11-9-15)31-24(34)14-35-28-18(29)12-16(13-19(28)30)25-26-20(32)4-2-6-22(26)36-23-7-3-5-21(33)27(23)25/h8-13,25H,2-7,14H2,1H3,(H,31,34).
What are the key properties of 2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide?
2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 526.42 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126228804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).