[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane

C41H42N6O10 — CID 158094713

IUPAC[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane
SMILESC1CCOC1.COC(=O)c1cncn1Cc1ccc(OC)c(-c2cccc([N+](=O)[O-])c2)c1.COc1ccc(Cn2cncc2CO)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O5.C18H17N3O4.C4H8O/c1-26-18-7-6-13(11-21-12-20-10-17(21)19(23)27-2)8-16(18)14-4-3-5-15(9-14)22(24)25;1-25-18-6-5-13(10-20-12-19-9-16(20)11-22)7-17(18)14-3-2-4-15(8-14)21(23)24;1-2-4-5-3-1/h3-10,12H,11H2,1-2H3;2-9,12,22H,10-11H2,1H3;1-4H2
InChIKeyFONJPEKMRGBYBN-UHFFFAOYSA-N
MW778.82 g/mol
LogP7.11
Rot. Bonds12

About [3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane

[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane (PubChem CID 158094713) has the molecular formula C41H42N6O10 and a molecular weight of 778.82 g/mol. Its IUPAC name is [3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane.

Molecular Properties

Compound Name[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane
PubChem CID158094713
Molecular FormulaC41H42N6O10
Molecular Weight778.82 g/mol
Exact Mass778.30
IUPAC Name[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane
SMILESC1CCOC1.COC(=O)c1cncn1Cc1ccc(OC)c(-c2cccc([N+](=O)[O-])c2)c1.COc1ccc(Cn2cncc2CO)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O5.C18H17N3O4.C4H8O/c1-26-18-7-6-13(11-21-12-20-10-17(21)19(23)27-2)8-16(18)14-4-3-5-15(9-14)22(24)25;1-25-18-6-5-13(10-20-12-19-9-16(20)11-22)7-17(18)14-3-2-4-15(8-14)21(23)24;1-2-4-5-3-1/h3-10,12H,11H2,1-2H3;2-9,12,22H,10-11H2,1H3;1-4H2
InChIKeyFONJPEKMRGBYBN-UHFFFAOYSA-N
XLogP7.11
TPSA196.14 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.82
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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

methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane
CID 157120343
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;(4S)-4-hydroxy-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one;oxolane
CID 162077055
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 68789482
[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 68790620
1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide
CID 58020009
tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate
CID 58019936
methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate
CID 68786234
N-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 68790949
tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate
CID 58020362
2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one
CID 135884531
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
4-methoxy-3-(3-nitrophenyl)benzoyl chloride
CID 118072392

Frequently Asked Questions

What is the IUPAC name of [3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane?
The IUPAC name of [3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane (CID 158094713) is [3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane.
What is the SMILES notation for [3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane?
The canonical SMILES for [3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane is C1CCOC1.COC(=O)c1cncn1Cc1ccc(OC)c(-c2cccc([N+](=O)[O-])c2)c1.COc1ccc(Cn2cncc2CO)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane?
The InChIKey is FONJPEKMRGBYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5.C18H17N3O4.C4H8O/c1-26-18-7-6-13(11-21-12-20-10-17(21)19(23)27-2)8-16(18)14-4-3-5-15(9-14)22(24)25;1-25-18-6-5-13(10-20-12-19-9-16(20)11-22)7-17(18)14-3-2-4-15(8-14)21(23)24;1-2-4-5-3-1/h3-10,12H,11H2,1-2H3;2-9,12,22H,10-11H2,1H3;1-4H2.
What are the key properties of [3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane?
[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane has a molecular weight of 778.82 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane is sourced from PubChem (CID 158094713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).