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

C31H31Cl2NO5 — CID 126274832

IUPAC2-[2,6-dichloro-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)C2c1cc(Cl)c(OCC(=O)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C31H31Cl2NO5/c1-30(2)12-21(35)27-23(14-30)39-24-15-31(3,4)13-22(36)28(24)26(27)17-10-19(32)29(20(33)11-17)38-16-25(37)34-18-8-6-5-7-9-18/h5-11,26H,12-16H2,1-4H3,(H,34,37)
InChIKeyXHELYIXVKUKZBE-UHFFFAOYSA-N
MW568.50 g/mol
LogP7.41
Rot. Bonds5

About 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

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 (PubChem CID 126274832) has the molecular formula C31H31Cl2NO5 and a molecular weight of 568.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
PubChem CID126274832
Molecular FormulaC31H31Cl2NO5
Molecular Weight568.50 g/mol
Exact Mass567.16
IUPAC Name2-[2,6-dichloro-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)C2c1cc(Cl)c(OCC(=O)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C31H31Cl2NO5/c1-30(2)12-21(35)27-23(14-30)39-24-15-31(3,4)13-22(36)28(24)26(27)17-10-19(32)29(20(33)11-17)38-16-25(37)34-18-8-6-5-7-9-18/h5-11,26H,12-16H2,1-4H3,(H,34,37)
InChIKeyXHELYIXVKUKZBE-UHFFFAOYSA-N
XLogP7.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 126367482
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
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-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenoxy]-N-(4-chlorophenyl)acetamide
CID 126267921
2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-chloro-6-ethoxyphenoxy]-N-phenylacetamide
CID 126258171
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-(3-chloro-4-methylphenyl)acetamide
CID 126271753
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-[2,6-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-[2,6-dichloro-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 126265361
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
9-(3,5-dichloro-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126050768
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OCC(=O)Nc2ccccc2)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is XHELYIXVKUKZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2NO5/c1-30(2)12-21(35)27-23(14-30)39-24-15-31(3,4)13-22(36)28(24)26(27)17-10-19(32)29(20(33)11-17)38-16-25(37)34-18-8-6-5-7-9-18/h5-11,26H,12-16H2,1-4H3,(H,34,37).
What are the key properties of 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?
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 has a molecular weight of 568.50 g/mol, XLogP of 7.41, 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-(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 126274832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).