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

C27H25NO5 — CID 126261859

IUPAC2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
SMILESO=C(COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1)Nc1ccccc1
InChIInChI=1S/C27H25NO5/c29-20-11-5-13-22-26(20)25(27-21(30)12-6-14-23(27)33-22)17-7-4-10-19(15-17)32-16-24(31)28-18-8-2-1-3-9-18/h1-4,7-10,15,25H,5-6,11-14,16H2,(H,28,31)
InChIKeyMSTDWACRQAKNFM-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.83
Rot. Bonds5

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

2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide (PubChem CID 126261859) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
PubChem CID126261859
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
SMILESO=C(COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1)Nc1ccccc1
InChIInChI=1S/C27H25NO5/c29-20-11-5-13-22-26(20)25(27-21(30)12-6-14-23(27)33-22)17-7-4-10-19(15-17)32-16-24(31)28-18-8-2-1-3-9-18/h1-4,7-10,15,25H,5-6,11-14,16H2,(H,28,31)
InChIKeyMSTDWACRQAKNFM-UHFFFAOYSA-N
XLogP4.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126267362
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-[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126264022
9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126077377
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-[3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126267574
[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
CID 126073276
2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 1132567
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
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-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126228292
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-phenylacetamide
CID 126266792

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide (CID 126261859) is 2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide is O=C(COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1)Nc1ccccc1.
What is the InChIKey of 2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide?
The InChIKey is MSTDWACRQAKNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c29-20-11-5-13-22-26(20)25(27-21(30)12-6-14-23(27)33-22)17-7-4-10-19(15-17)32-16-24(31)28-18-8-2-1-3-9-18/h1-4,7-10,15,25H,5-6,11-14,16H2,(H,28,31).
What are the key properties of 2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide?
2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide has a molecular weight of 443.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126261859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).