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

C33H35Br2NO5 — CID 126258777

IUPAC2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C33H35Br2NO5/c1-17-7-8-18(2)22(9-17)36-27(39)16-40-31-20(10-19(34)11-21(31)35)28-29-23(37)12-32(3,4)14-25(29)41-26-15-33(5,6)13-24(38)30(26)28/h7-11,28H,12-16H2,1-6H3,(H,36,39)
InChIKeyUDHCHLGVQMYWJV-UHFFFAOYSA-N
MW685.45 g/mol
LogP8.25
Rot. Bonds5

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

2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 126258777) has the molecular formula C33H35Br2NO5 and a molecular weight of 685.45 g/mol. Its IUPAC name is 2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
PubChem CID126258777
Molecular FormulaC33H35Br2NO5
Molecular Weight685.45 g/mol
Exact Mass683.09
IUPAC Name2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C33H35Br2NO5/c1-17-7-8-18(2)22(9-17)36-27(39)16-40-31-20(10-19(34)11-21(31)35)28-29-23(37)12-32(3,4)14-25(29)41-26-15-33(5,6)13-24(38)30(26)28/h7-11,28H,12-16H2,1-6H3,(H,36,39)
InChIKeyUDHCHLGVQMYWJV-UHFFFAOYSA-N
XLogP8.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.45
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-[2,4-dibromo-6-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126274385
2-[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126274136
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-[2,4-dibromo-6-(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 126266187
2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126268803
2-[2-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-4,6-dibromophenoxy]-N-(2-methylphenyl)acetamide
CID 126255055
2-[4-bromo-2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126262250
2-[4-bromo-2-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126278652
9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 124598385
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-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126264226

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide (CID 126258777) is 2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is UDHCHLGVQMYWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Br2NO5/c1-17-7-8-18(2)22(9-17)36-27(39)16-40-31-20(10-19(34)11-21(31)35)28-29-23(37)12-32(3,4)14-25(29)41-26-15-33(5,6)13-24(38)30(26)28/h7-11,28H,12-16H2,1-6H3,(H,36,39).
What are the key properties of 2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide?
2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 685.45 g/mol, XLogP of 8.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dibromo-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126258777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).