4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione

C26H30O8 — CID 101062104

IUPAC4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione
SMILESO=C(COCCOCCOCCOCC(=O)CC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C26H30O8/c27-23(17-25(29)21-7-3-1-4-8-21)19-33-15-13-31-11-12-32-14-16-34-20-24(28)18-26(30)22-9-5-2-6-10-22/h1-10H,11-20H2
InChIKeyHCQSUSVINUFAMK-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.74
Rot. Bonds19

About 4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione

4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione (PubChem CID 101062104) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is 4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione
PubChem CID101062104
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione
SMILESO=C(COCCOCCOCCOCC(=O)CC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C26H30O8/c27-23(17-25(29)21-7-3-1-4-8-21)19-33-15-13-31-11-12-32-14-16-34-20-24(28)18-26(30)22-9-5-2-6-10-22/h1-10H,11-20H2
InChIKeyHCQSUSVINUFAMK-UHFFFAOYSA-N
XLogP2.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
2-phenacyloxy-1-phenylethanone
CID 12781821
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
1,8-diphenyloctane-1,3,8-trione
CID 140639735
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
CID 20510698
4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione
CID 20510696
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione?
The IUPAC name of 4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione (CID 101062104) is 4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione.
What is the SMILES notation for 4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione?
The canonical SMILES for 4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione is O=C(COCCOCCOCCOCC(=O)CC(=O)c1ccccc1)CC(=O)c1ccccc1.
What is the InChIKey of 4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione?
The InChIKey is HCQSUSVINUFAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8/c27-23(17-25(29)21-7-3-1-4-8-21)19-33-15-13-31-11-12-32-14-16-34-20-24(28)18-26(30)22-9-5-2-6-10-22/h1-10H,11-20H2.
What are the key properties of 4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione?
4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione has a molecular weight of 470.52 g/mol, XLogP of 2.74, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 101062104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).