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

C28H27NO6 — CID 1020463

IUPAC2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C28H27NO6/c1-33-24-15-17(13-14-21(24)34-16-25(32)29-18-7-3-2-4-8-18)26-27-19(30)9-5-11-22(27)35-23-12-6-10-20(31)28(23)26/h2-4,7-8,13-15,26H,5-6,9-12,16H2,1H3,(H,29,32)
InChIKeyGXLZQMFNZHNRRG-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.84
Rot. Bonds6

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

2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 1020463) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide
PubChem CID1020463
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C28H27NO6/c1-33-24-15-17(13-14-21(24)34-16-25(32)29-18-7-3-2-4-8-18)26-27-19(30)9-5-11-22(27)35-23-12-6-10-20(31)28(23)26/h2-4,7-8,13-15,26H,5-6,9-12,16H2,1H3,(H,29,32)
InChIKeyGXLZQMFNZHNRRG-UHFFFAOYSA-N
XLogP4.84
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide (CID 1020463) is 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide is COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is GXLZQMFNZHNRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-33-24-15-17(13-14-21(24)34-16-25(32)29-18-7-3-2-4-8-18)26-27-19(30)9-5-11-22(27)35-23-12-6-10-20(31)28(23)26/h2-4,7-8,13-15,26H,5-6,9-12,16H2,1H3,(H,29,32).
What are the key properties of 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide?
2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 473.53 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 1020463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).