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

C33H37NO5 — CID 126260990

IUPACN-(2,5-dimethylphenyl)-2-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
SMILESCc1ccc(C)c(NC(=O)COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)c1
InChIInChI=1S/C33H37NO5/c1-19-7-8-20(2)23(13-19)34-28(37)18-38-22-11-9-21(10-12-22)29-30-24(35)14-32(3,4)16-26(30)39-27-17-33(5,6)15-25(36)31(27)29/h7-13,29H,14-18H2,1-6H3,(H,34,37)
InChIKeyFURYDTVSZPMHJQ-UHFFFAOYSA-N
MW527.66 g/mol
LogP6.72
Rot. Bonds5

About 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

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 (PubChem CID 126260990) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
PubChem CID126260990
Molecular FormulaC33H37NO5
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC NameN-(2,5-dimethylphenyl)-2-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
SMILESCc1ccc(C)c(NC(=O)COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)c1
InChIInChI=1S/C33H37NO5/c1-19-7-8-20(2)23(13-19)34-28(37)18-38-22-11-9-21(10-12-22)29-30-24(35)14-32(3,4)16-26(30)39-27-17-33(5,6)15-25(36)31(27)29/h7-13,29H,14-18H2,1-6H3,(H,34,37)
InChIKeyFURYDTVSZPMHJQ-UHFFFAOYSA-N
XLogP6.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126259278
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
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
N-(2,5-dimethylphenyl)-2-[4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetamide
CID 126269122
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
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
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-[3-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126276248
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-methylphenyl)-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126270396
3,3,6,6-tetramethyl-9-[4-[(3-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2297178
N-(3-methylphenyl)-2-[4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]acetamide
CID 126270065

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C)c(NC(=O)COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)c1.
What is the InChIKey of 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?
The InChIKey is FURYDTVSZPMHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO5/c1-19-7-8-20(2)23(13-19)34-28(37)18-38-22-11-9-21(10-12-22)29-30-24(35)14-32(3,4)16-26(30)39-27-17-33(5,6)15-25(36)31(27)29/h7-13,29H,14-18H2,1-6H3,(H,34,37).
What are the key properties of 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?
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 has a molecular weight of 527.66 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126260990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).