2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

C27H29N3O6 — CID 23653931

IUPAC2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESCCOCCOc1cc(C)c(-c2cccc(COc3ccc(Cn4oc(=O)[nH]c4=O)cc3)n2)c(C)c1
InChIInChI=1S/C27H29N3O6/c1-4-33-12-13-34-23-14-18(2)25(19(3)15-23)24-7-5-6-21(28-24)17-35-22-10-8-20(9-11-22)16-30-26(31)29-27(32)36-30/h5-11,14-15H,4,12-13,16-17H2,1-3H3,(H,29,31,32)
InChIKeyGVJGQCSIDIGOCU-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.85
Rot. Bonds11

About 2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 23653931) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
PubChem CID23653931
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESCCOCCOc1cc(C)c(-c2cccc(COc3ccc(Cn4oc(=O)[nH]c4=O)cc3)n2)c(C)c1
InChIInChI=1S/C27H29N3O6/c1-4-33-12-13-34-23-14-18(2)25(19(3)15-23)24-7-5-6-21(28-24)17-35-22-10-8-20(9-11-22)16-30-26(31)29-27(32)36-30/h5-11,14-15H,4,12-13,16-17H2,1-3H3,(H,29,31,32)
InChIKeyGVJGQCSIDIGOCU-UHFFFAOYSA-N
XLogP3.85
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The IUPAC name of 2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (CID 23653931) is 2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.
What is the SMILES notation for 2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The canonical SMILES for 2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is CCOCCOc1cc(C)c(-c2cccc(COc3ccc(Cn4oc(=O)[nH]c4=O)cc3)n2)c(C)c1.
What is the InChIKey of 2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The InChIKey is GVJGQCSIDIGOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-4-33-12-13-34-23-14-18(2)25(19(3)15-23)24-7-5-6-21(28-24)17-35-22-10-8-20(9-11-22)16-30-26(31)29-27(32)36-30/h5-11,14-15H,4,12-13,16-17H2,1-3H3,(H,29,31,32).
What are the key properties of 2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 491.54 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 23653931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).