4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol

C21H25N3O8 — CID 3132859

IUPAC4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol
SMILESCOc1cc(C2NC(c3ccc(O)c(OC)c3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])ccc1O
InChIInChI=1S/C21H25N3O8/c1-21(2)19(23(27)28)17(11-5-7-13(25)15(9-11)31-3)22-18(20(21)24(29)30)12-6-8-14(26)16(10-12)32-4/h5-10,17-20,22,25-26H,1-4H3
InChIKeyLWFVMHYOVYRDHE-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.82
Rot. Bonds6

About 4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol

4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol (PubChem CID 3132859) has the molecular formula C21H25N3O8 and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol
PubChem CID3132859
Molecular FormulaC21H25N3O8
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol
SMILESCOc1cc(C2NC(c3ccc(O)c(OC)c3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])ccc1O
InChIInChI=1S/C21H25N3O8/c1-21(2)19(23(27)28)17(11-5-7-13(25)15(9-11)31-3)22-18(20(21)24(29)30)12-6-8-14(26)16(10-12)32-4/h5-10,17-20,22,25-26H,1-4H3
InChIKeyLWFVMHYOVYRDHE-UHFFFAOYSA-N
XLogP2.82
TPSA157.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
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

4-[(2R,3S,5S,6R)-6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol
CID 6355710
2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 2870060
2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 3132805
ethane;2-methoxy-4-nitrophenol
CID 91188946
4-[(1S,2R)-2-aminocyclohexyl]-2-methoxyphenol
CID 58785260
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
2-methoxy-4-nitrophenol;phosphoric acid
CID 174688966
2-methoxy-4-[(6R)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 7052195
(5R)-5-(4-hydroxy-3-methoxyphenyl)imidazolidine-2,4-dione
CID 699519
methyl (1R,3R,3aR,6aS)-5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891087
1-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3815855
2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11429153

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol (CID 3132859) is 4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol is COc1cc(C2NC(c3ccc(O)c(OC)c3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])ccc1O.
What is the InChIKey of 4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol?
The InChIKey is LWFVMHYOVYRDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O8/c1-21(2)19(23(27)28)17(11-5-7-13(25)15(9-11)31-3)22-18(20(21)24(29)30)12-6-8-14(26)16(10-12)32-4/h5-10,17-20,22,25-26H,1-4H3.
What are the key properties of 4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol?
4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol has a molecular weight of 447.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]-2-methoxyphenol is sourced from PubChem (CID 3132859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).