2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate

C21H20O8 — CID 67678621

IUPAC2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate
SMILESCC(C(=O)C(=O)OCCOC(=O)C(=O)Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H20O8/c1-13(15-4-8-17(23)9-5-15)19(25)21(27)29-11-10-28-20(26)18(24)12-14-2-6-16(22)7-3-14/h2-9,13,22-23H,10-12H2,1H3
InChIKeyFHTUDRSYFMDHJX-UHFFFAOYSA-N
MW400.38 g/mol
LogP1.67
Rot. Bonds9

About 2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate

2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate (PubChem CID 67678621) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate
PubChem CID67678621
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate
SMILESCC(C(=O)C(=O)OCCOC(=O)C(=O)Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H20O8/c1-13(15-4-8-17(23)9-5-15)19(25)21(27)29-11-10-28-20(26)18(24)12-14-2-6-16(22)7-3-14/h2-9,13,22-23H,10-12H2,1H3
InChIKeyFHTUDRSYFMDHJX-UHFFFAOYSA-N
XLogP1.67
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate
CID 141270296
2-(4-hydroxyphenyl)ethyl (2S)-2-hydroxypropanoate
CID 163078675
3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
CID 66599101
phosphanyl 2-(4-hydroxyphenyl)propanoate
CID 121404304
(2S)-2-(4-hydroxyphenyl)-4-methylpentan-3-one
CID 86330548
(2R)-2-(4-hydroxyphenyl)propanoic acid;(1S)-1-phenylethanamine
CID 162087543
4-amino-1-(4-hydroxyphenyl)pentan-2-one
CID 116555956
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
2-(3-methyl-2-methylidenebutanoyl)oxyethyl 4-hydroxybenzoate
CID 89091469
3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one
CID 116552817
[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
CID 57233650
(2-methoxy-2-oxoethyl) 2-(4-hydroxyphenyl)propanoate
CID 21326469

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate?
The IUPAC name of 2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate (CID 67678621) is 2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate is CC(C(=O)C(=O)OCCOC(=O)C(=O)Cc1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate?
The InChIKey is FHTUDRSYFMDHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8/c1-13(15-4-8-17(23)9-5-15)19(25)21(27)29-11-10-28-20(26)18(24)12-14-2-6-16(22)7-3-14/h2-9,13,22-23H,10-12H2,1H3.
What are the key properties of 2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate?
2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate has a molecular weight of 400.38 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate is sourced from PubChem (CID 67678621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).