2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide

C33H36ClNO5 — CID 126277427

IUPAC2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2Cl)c(C)c1
InChIInChI=1S/C33H36ClNO5/c1-18-7-9-22(19(2)11-18)35-28(38)17-39-25-10-8-20(12-21(25)34)29-30-23(36)13-32(3,4)15-26(30)40-27-16-33(5,6)14-24(37)31(27)29/h7-12,29H,13-17H2,1-6H3,(H,35,38)
InChIKeyTWSNKHBNUCUSQB-UHFFFAOYSA-N
MW562.11 g/mol
LogP7.37
Rot. Bonds5

About 2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide

2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126277427) has the molecular formula C33H36ClNO5 and a molecular weight of 562.11 g/mol. Its IUPAC name is 2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
PubChem CID126277427
Molecular FormulaC33H36ClNO5
Molecular Weight562.11 g/mol
Exact Mass561.23
IUPAC Name2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2Cl)c(C)c1
InChIInChI=1S/C33H36ClNO5/c1-18-7-9-22(19(2)11-18)35-28(38)17-39-25-10-8-20(12-21(25)34)29-30-23(36)13-32(3,4)15-26(30)40-27-16-33(5,6)14-24(37)31(27)29/h7-12,29H,13-17H2,1-6H3,(H,35,38)
InChIKeyTWSNKHBNUCUSQB-UHFFFAOYSA-N
XLogP7.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[2-chloro-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126273169
2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126230441
N-(2,5-dimethylphenyl)-2-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126260990
2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126270636
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-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126257640
2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126259091
N-(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126226416
2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126277147
N-(2,4-dimethylphenyl)-2-[2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126273682
N-(2-methylphenyl)-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126270396
2-[4-chloro-2-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126259519

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126277427) is 2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2Cl)c(C)c1.
What is the InChIKey of 2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is TWSNKHBNUCUSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClNO5/c1-18-7-9-22(19(2)11-18)35-28(38)17-39-25-10-8-20(12-21(25)34)29-30-23(36)13-32(3,4)15-26(30)40-27-16-33(5,6)14-24(37)31(27)29/h7-12,29H,13-17H2,1-6H3,(H,35,38).
What are the key properties of 2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide?
2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 562.11 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126277427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).