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

C32H35NO5 — CID 126224937

IUPACN-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
SMILESCc1ccc(NC(=O)COc2cccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)c2)cc1
InChIInChI=1S/C32H35NO5/c1-19-9-11-21(12-10-19)33-27(36)18-37-22-8-6-7-20(13-22)28-29-23(34)14-31(2,3)16-25(29)38-26-17-32(4,5)15-24(35)30(26)28/h6-13,28H,14-18H2,1-5H3,(H,33,36)
InChIKeyKDMSJUMLKKASHI-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.41
Rot. Bonds5

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

N-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide (PubChem CID 126224937) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
PubChem CID126224937
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC NameN-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
SMILESCc1ccc(NC(=O)COc2cccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)c2)cc1
InChIInChI=1S/C32H35NO5/c1-19-9-11-21(12-10-19)33-27(36)18-37-22-8-6-7-20(13-22)28-29-23(34)14-31(2,3)16-25(29)38-26-17-32(4,5)15-24(35)30(26)28/h6-13,28H,14-18H2,1-5H3,(H,33,36)
InChIKeyKDMSJUMLKKASHI-UHFFFAOYSA-N
XLogP6.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.41
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-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
CID 5022888
2-[2-ethoxy-6-iodo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126228686
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
3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 3442134
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-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chlorophenyl)acetamide
CID 4602055
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-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126261859
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
3,3,6,6-tetramethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 102422546
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 N-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide?
The IUPAC name of 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) is N-(4-methylphenyl)-2-[3-(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-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide is Cc1ccc(NC(=O)COc2cccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide?
The InChIKey is KDMSJUMLKKASHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5/c1-19-9-11-21(12-10-19)33-27(36)18-37-22-8-6-7-20(13-22)28-29-23(34)14-31(2,3)16-25(29)38-26-17-32(4,5)15-24(35)30(26)28/h6-13,28H,14-18H2,1-5H3,(H,33,36).
What are the key properties of N-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide?
N-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide has a molecular weight of 513.63 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide is sourced from PubChem (CID 126224937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).