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

C34H38BrNO6 — CID 126274136

IUPAC2-[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
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C34H38BrNO6/c1-18-8-9-19(2)22(10-18)36-28(39)17-41-32-21(35)11-20(12-25(32)40-7)29-30-23(37)13-33(3,4)15-26(30)42-27-16-34(5,6)14-24(38)31(27)29/h8-12,29H,13-17H2,1-7H3,(H,36,39)
InChIKeyYJFHXFLNKBQOEO-UHFFFAOYSA-N
MW636.58 g/mol
LogP7.49
Rot. Bonds6

About 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

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 (PubChem CID 126274136) has the molecular formula C34H38BrNO6 and a molecular weight of 636.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID126274136
Molecular FormulaC34H38BrNO6
Molecular Weight636.58 g/mol
Exact Mass635.19
IUPAC Name2-[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
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C34H38BrNO6/c1-18-8-9-19(2)22(10-18)36-28(39)17-41-32-21(35)11-20(12-25(32)40-7)29-30-23(37)13-33(3,4)15-26(30)42-27-16-34(5,6)14-24(38)31(27)29/h8-12,29H,13-17H2,1-7H3,(H,36,39)
InChIKeyYJFHXFLNKBQOEO-UHFFFAOYSA-N
XLogP7.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.58
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-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
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-phenylacetamide
CID 126259181
9-(3-bromo-4,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1116006
9-(3-bromo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2272007
[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate
CID 134107982
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
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-methoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 4987585
N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126367415
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of 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?
The InChIKey is YJFHXFLNKBQOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BrNO6/c1-18-8-9-19(2)22(10-18)36-28(39)17-41-32-21(35)11-20(12-25(32)40-7)29-30-23(37)13-33(3,4)15-26(30)42-27-16-34(5,6)14-24(38)31(27)29/h8-12,29H,13-17H2,1-7H3,(H,36,39).
What are the key properties of 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?
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 has a molecular weight of 636.58 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126274136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).