2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione

C22H24N2O11 — CID 86743028

IUPAC2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione
SMILESO=C(c1cccc([N+](=O)[O-])c1)C(O)(COCCOCCOCCO)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N2O11/c25-7-8-33-9-10-34-11-12-35-15-22(28,20(26)16-3-1-5-18(13-16)23(29)30)21(27)17-4-2-6-19(14-17)24(31)32/h1-6,13-14,25,28H,7-12,15H2
InChIKeyPSMMZFSVXRILCL-UHFFFAOYSA-N
MW492.44 g/mol
LogP1.34
Rot. Bonds16

About 2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione

2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione (PubChem CID 86743028) has the molecular formula C22H24N2O11 and a molecular weight of 492.44 g/mol. Its IUPAC name is 2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione
PubChem CID86743028
Molecular FormulaC22H24N2O11
Molecular Weight492.44 g/mol
Exact Mass492.14
IUPAC Name2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione
SMILESO=C(c1cccc([N+](=O)[O-])c1)C(O)(COCCOCCOCCO)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N2O11/c25-7-8-33-9-10-34-11-12-35-15-22(28,20(26)16-3-1-5-18(13-16)23(29)30)21(27)17-4-2-6-19(14-17)24(31)32/h1-6,13-14,25,28H,7-12,15H2
InChIKeyPSMMZFSVXRILCL-UHFFFAOYSA-N
XLogP1.34
TPSA188.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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CID 11564725
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2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-one
CID 102549908
ethane;methyl 3-nitrobenzoate
CID 166455377
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
benzamide;3-nitrobenzoic acid
CID 139144379
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
3-nitro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340817

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione?
The IUPAC name of 2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione (CID 86743028) is 2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione.
What is the SMILES notation for 2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione?
The canonical SMILES for 2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione is O=C(c1cccc([N+](=O)[O-])c1)C(O)(COCCOCCOCCO)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione?
The InChIKey is PSMMZFSVXRILCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O11/c25-7-8-33-9-10-34-11-12-35-15-22(28,20(26)16-3-1-5-18(13-16)23(29)30)21(27)17-4-2-6-19(14-17)24(31)32/h1-6,13-14,25,28H,7-12,15H2.
What are the key properties of 2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione?
2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione has a molecular weight of 492.44 g/mol, XLogP of 1.34, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-1,3-bis(3-nitrophenyl)propane-1,3-dione is sourced from PubChem (CID 86743028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).