4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

C27H31NO9 — CID 67718216

IUPAC4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(C3=COCO3)=C2Cc2cc(OC)c(OC)c(OCCN(C)C)c2)cc1
InChIInChI=1S/C27H31NO9/c1-28(2)10-11-35-22-14-17(13-21(32-4)25(22)33-5)12-20-24(23-15-34-16-36-23)26(29)37-27(20,30)18-6-8-19(31-3)9-7-18/h6-9,13-15,30H,10-12,16H2,1-5H3
InChIKeyBHTBQMRGFJKOSV-UHFFFAOYSA-N
MW513.54 g/mol
LogP2.74
Rot. Bonds11

About 4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 67718216) has the molecular formula C27H31NO9 and a molecular weight of 513.54 g/mol. Its IUPAC name is 4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
PubChem CID67718216
Molecular FormulaC27H31NO9
Molecular Weight513.54 g/mol
Exact Mass513.20
IUPAC Name4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(C3=COCO3)=C2Cc2cc(OC)c(OC)c(OCCN(C)C)c2)cc1
InChIInChI=1S/C27H31NO9/c1-28(2)10-11-35-22-14-17(13-21(32-4)25(22)33-5)12-20-24(23-15-34-16-36-23)26(29)37-27(20,30)18-6-8-19(31-3)9-7-18/h6-9,13-15,30H,10-12,16H2,1-5H3
InChIKeyBHTBQMRGFJKOSV-UHFFFAOYSA-N
XLogP2.74
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 67718216) is 4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(C3=COCO3)=C2Cc2cc(OC)c(OC)c(OCCN(C)C)c2)cc1.
What is the InChIKey of 4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is BHTBQMRGFJKOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO9/c1-28(2)10-11-35-22-14-17(13-21(32-4)25(22)33-5)12-20-24(23-15-34-16-36-23)26(29)37-27(20,30)18-6-8-19(31-3)9-7-18/h6-9,13-15,30H,10-12,16H2,1-5H3.
What are the key properties of 4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 513.54 g/mol, XLogP of 2.74, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(dimethylamino)ethoxy]-4,5-dimethoxyphenyl]methyl]-3-(1,3-dioxol-4-yl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 67718216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).