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

C31H32BrNO5 — CID 126259091

IUPAC2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)Nc2ccccc2)c(Br)c1
InChIInChI=1S/C31H32BrNO5/c1-30(2)13-21(34)28-24(15-30)38-25-16-31(3,4)14-22(35)29(25)27(28)18-10-11-23(20(32)12-18)37-17-26(36)33-19-8-6-5-7-9-19/h5-12,27H,13-17H2,1-4H3,(H,33,36)
InChIKeyULXWVBQKPAPDSM-UHFFFAOYSA-N
MW578.50 g/mol
LogP6.87
Rot. Bonds5

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

2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide (PubChem CID 126259091) has the molecular formula C31H32BrNO5 and a molecular weight of 578.50 g/mol. Its IUPAC name is 2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
PubChem CID126259091
Molecular FormulaC31H32BrNO5
Molecular Weight578.50 g/mol
Exact Mass577.15
IUPAC Name2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)Nc2ccccc2)c(Br)c1
InChIInChI=1S/C31H32BrNO5/c1-30(2)13-21(34)28-24(15-30)38-25-16-31(3,4)14-22(35)29(25)27(28)18-10-11-23(20(32)12-18)37-17-26(36)33-19-8-6-5-7-9-19/h5-12,27H,13-17H2,1-4H3,(H,33,36)
InChIKeyULXWVBQKPAPDSM-UHFFFAOYSA-N
XLogP6.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.50
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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
2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126228377
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-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 126369645
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-[2-bromo-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126260910
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
N-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126224937
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
CID 3972545
2-[2-bromo-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126274873
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-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide?
The IUPAC name of 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) is 2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)Nc2ccccc2)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide?
The InChIKey is ULXWVBQKPAPDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrNO5/c1-30(2)13-21(34)28-24(15-30)38-25-16-31(3,4)14-22(35)29(25)27(28)18-10-11-23(20(32)12-18)37-17-26(36)33-19-8-6-5-7-9-19/h5-12,27H,13-17H2,1-4H3,(H,33,36).
What are the key properties of 2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide?
2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide has a molecular weight of 578.50 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126259091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).