3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol

C18H20N2O9 — CID 151398704

IUPAC3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C(OC(c2ccc([N+](=O)[O-])cc2)C(O)CO)C(O)CO)cc1
InChIInChI=1S/C18H20N2O9/c21-9-15(23)17(11-1-5-13(6-2-11)19(25)26)29-18(16(24)10-22)12-3-7-14(8-4-12)20(27)28/h1-8,15-18,21-24H,9-10H2
InChIKeyOWADBEARODPFNF-UHFFFAOYSA-N
MW408.36 g/mol
LogP1.01
Rot. Bonds10

About 3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol

3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol (PubChem CID 151398704) has the molecular formula C18H20N2O9 and a molecular weight of 408.36 g/mol. Its IUPAC name is 3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol
PubChem CID151398704
Molecular FormulaC18H20N2O9
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC Name3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C(OC(c2ccc([N+](=O)[O-])cc2)C(O)CO)C(O)CO)cc1
InChIInChI=1S/C18H20N2O9/c21-9-15(23)17(11-1-5-13(6-2-11)19(25)26)29-18(16(24)10-22)12-3-7-14(8-4-12)20(27)28/h1-8,15-18,21-24H,9-10H2
InChIKeyOWADBEARODPFNF-UHFFFAOYSA-N
XLogP1.01
TPSA176.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol
CID 102380116
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
bis(4-nitrophenyl)methanol
CID 12768612
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
CID 175350526
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene
CID 87947922

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol (CID 151398704) is 3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol is O=[N+]([O-])c1ccc(C(OC(c2ccc([N+](=O)[O-])cc2)C(O)CO)C(O)CO)cc1.
What is the InChIKey of 3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol?
The InChIKey is OWADBEARODPFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O9/c21-9-15(23)17(11-1-5-13(6-2-11)19(25)26)29-18(16(24)10-22)12-3-7-14(8-4-12)20(27)28/h1-8,15-18,21-24H,9-10H2.
What are the key properties of 3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol?
3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol has a molecular weight of 408.36 g/mol, XLogP of 1.01, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 151398704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).