5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol

C20H24N2O11 — CID 57062286

IUPAC5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol
SMILESCOC(COCC(Cc1cc(O)c(O)c([N+](=O)[O-])c1)OC)Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O11/c1-31-13(3-11-5-15(21(27)28)19(25)17(23)7-11)9-33-10-14(32-2)4-12-6-16(22(29)30)20(26)18(24)8-12/h5-8,13-14,23-26H,3-4,9-10H2,1-2H3
InChIKeyGXHFTPOHUPPXDP-UHFFFAOYSA-N
MW468.42 g/mol
LogP2.16
Rot. Bonds12

About 5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol

5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol (PubChem CID 57062286) has the molecular formula C20H24N2O11 and a molecular weight of 468.42 g/mol. Its IUPAC name is 5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol
PubChem CID57062286
Molecular FormulaC20H24N2O11
Molecular Weight468.42 g/mol
Exact Mass468.14
IUPAC Name5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol
SMILESCOC(COCC(Cc1cc(O)c(O)c([N+](=O)[O-])c1)OC)Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O11/c1-31-13(3-11-5-15(21(27)28)19(25)17(23)7-11)9-33-10-14(32-2)4-12-6-16(22(29)30)20(26)18(24)8-12/h5-8,13-14,23-26H,3-4,9-10H2,1-2H3
InChIKeyGXHFTPOHUPPXDP-UHFFFAOYSA-N
XLogP2.16
TPSA194.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol (CID 57062286) is 5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol is COC(COCC(Cc1cc(O)c(O)c([N+](=O)[O-])c1)OC)Cc1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol?
The InChIKey is GXHFTPOHUPPXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O11/c1-31-13(3-11-5-15(21(27)28)19(25)17(23)7-11)9-33-10-14(32-2)4-12-6-16(22(29)30)20(26)18(24)8-12/h5-8,13-14,23-26H,3-4,9-10H2,1-2H3.
What are the key properties of 5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol?
5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol has a molecular weight of 468.42 g/mol, XLogP of 2.16, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(3,4-dihydroxy-5-nitrophenyl)-2-methoxypropoxy]-2-methoxypropyl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 57062286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).