2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol

C23H30N2O8 — CID 134609390

IUPAC2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol
SMILESCc1ccc([N+](=O)[O-])cc1-c1cc(OCCOC2CCCCO2)nc(C(CO)(CO)CO)c1
InChIInChI=1S/C23H30N2O8/c1-16-5-6-18(25(29)30)12-19(16)17-10-20(23(13-26,14-27)15-28)24-21(11-17)31-8-9-33-22-4-2-3-7-32-22/h5-6,10-12,22,26-28H,2-4,7-9,13-15H2,1H3
InChIKeyRRZKQDZQEBYJGQ-UHFFFAOYSA-N
MW462.50 g/mol
LogP2.10
Rot. Bonds11

About 2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol

2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol (PubChem CID 134609390) has the molecular formula C23H30N2O8 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol
PubChem CID134609390
Molecular FormulaC23H30N2O8
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Name2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol
SMILESCc1ccc([N+](=O)[O-])cc1-c1cc(OCCOC2CCCCO2)nc(C(CO)(CO)CO)c1
InChIInChI=1S/C23H30N2O8/c1-16-5-6-18(25(29)30)12-19(16)17-10-20(23(13-26,14-27)15-28)24-21(11-17)31-8-9-33-22-4-2-3-7-32-22/h5-6,10-12,22,26-28H,2-4,7-9,13-15H2,1H3
InChIKeyRRZKQDZQEBYJGQ-UHFFFAOYSA-N
XLogP2.10
TPSA144.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-methyl-6-nitro-3-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 66600765
3,4-dimethyl-6-[2-[(2R)-oxan-2-yl]oxyethoxy]pyridazine
CID 99799558
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine
CID 167514034
2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline
CID 125143099
N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 162767272
N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 164758575
2-[(3-nitrophenyl)methoxy]oxane
CID 10955574
ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole
CID 145023696
1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine
CID 118187920
2-[(2-fluoro-5-nitrophenyl)methoxy]oxane
CID 22179631
2-(2-nitroethoxy)oxane
CID 3748656

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol (CID 134609390) is 2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol is Cc1ccc([N+](=O)[O-])cc1-c1cc(OCCOC2CCCCO2)nc(C(CO)(CO)CO)c1.
What is the InChIKey of 2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol?
The InChIKey is RRZKQDZQEBYJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O8/c1-16-5-6-18(25(29)30)12-19(16)17-10-20(23(13-26,14-27)15-28)24-21(11-17)31-8-9-33-22-4-2-3-7-32-22/h5-6,10-12,22,26-28H,2-4,7-9,13-15H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol has a molecular weight of 462.50 g/mol, XLogP of 2.10, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[4-(2-methyl-5-nitrophenyl)-6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]propane-1,3-diol is sourced from PubChem (CID 134609390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).