ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate

C27H32O11 — CID 3086909

IUPACethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(OCC(O)COc2cccc(OCC(=O)OCC)c2C(C)=O)c1C(C)=O
InChIInChI=1S/C27H32O11/c1-5-33-24(31)15-37-22-11-7-9-20(26(22)17(3)28)35-13-19(30)14-36-21-10-8-12-23(27(21)18(4)29)38-16-25(32)34-6-2/h7-12,19,30H,5-6,13-16H2,1-4H3
InChIKeyYNUYHAQQEQKBKI-UHFFFAOYSA-N
MW532.54 g/mol
LogP2.79
Rot. Bonds16

About ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate

ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate (PubChem CID 3086909) has the molecular formula C27H32O11 and a molecular weight of 532.54 g/mol. Its IUPAC name is ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate
PubChem CID3086909
Molecular FormulaC27H32O11
Molecular Weight532.54 g/mol
Exact Mass532.19
IUPAC Nameethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(OCC(O)COc2cccc(OCC(=O)OCC)c2C(C)=O)c1C(C)=O
InChIInChI=1S/C27H32O11/c1-5-33-24(31)15-37-22-11-7-9-20(26(22)17(3)28)35-13-19(30)14-36-21-10-8-12-23(27(21)18(4)29)38-16-25(32)34-6-2/h7-12,19,30H,5-6,13-16H2,1-4H3
InChIKeyYNUYHAQQEQKBKI-UHFFFAOYSA-N
XLogP2.79
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
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ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate
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1-(2-ethoxy-6-methylphenyl)ethanone
CID 54221624
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CID 1302464
ethyl 2-[2-(1-aminopropyl)phenoxy]acetate
CID 60877898
2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid
CID 18471117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate (CID 3086909) is ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate is CCOC(=O)COc1cccc(OCC(O)COc2cccc(OCC(=O)OCC)c2C(C)=O)c1C(C)=O.
What is the InChIKey of ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate?
The InChIKey is YNUYHAQQEQKBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O11/c1-5-33-24(31)15-37-22-11-7-9-20(26(22)17(3)28)35-13-19(30)14-36-21-10-8-12-23(27(21)18(4)29)38-16-25(32)34-6-2/h7-12,19,30H,5-6,13-16H2,1-4H3.
What are the key properties of ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate?
ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate has a molecular weight of 532.54 g/mol, XLogP of 2.79, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate is sourced from PubChem (CID 3086909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).