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

C28H26ClNO5 — CID 126261766

IUPAC2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl
InChIInChI=1S/C28H26ClNO5/c1-16-6-2-3-7-19(16)30-25(33)15-34-22-13-12-17(14-18(22)29)26-27-20(31)8-4-10-23(27)35-24-11-5-9-21(32)28(24)26/h2-3,6-7,12-14,26H,4-5,8-11,15H2,1H3,(H,30,33)
InChIKeyHWQLTZIONZRDAA-UHFFFAOYSA-N
MW491.97 g/mol
LogP5.79
Rot. Bonds5

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

2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126261766) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is 2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126261766
Molecular FormulaC28H26ClNO5
Molecular Weight491.97 g/mol
Exact Mass491.15
IUPAC Name2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl
InChIInChI=1S/C28H26ClNO5/c1-16-6-2-3-7-19(16)30-25(33)15-34-22-13-12-17(14-18(22)29)26-27-20(31)8-4-10-23(27)35-24-11-5-9-21(32)28(24)26/h2-3,6-7,12-14,26H,4-5,8-11,15H2,1H3,(H,30,33)
InChIKeyHWQLTZIONZRDAA-UHFFFAOYSA-N
XLogP5.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126382700
2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126267954
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
2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126393266
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
2-[2-chloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126261749
2-[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(2-chlorophenyl)acetamide
CID 126255641
2-[3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126267574
2-[2-chloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126266021
2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126229255
N-(2,3-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenoxy]acetamide
CID 126265320
2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126261859

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide (CID 126261766) is 2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is HWQLTZIONZRDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-16-6-2-3-7-19(16)30-25(33)15-34-22-13-12-17(14-18(22)29)26-27-20(31)8-4-10-23(27)35-24-11-5-9-21(32)28(24)26/h2-3,6-7,12-14,26H,4-5,8-11,15H2,1H3,(H,30,33).
What are the key properties of 2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide?
2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 491.97 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126261766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).