methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane

C49H54N2O10 — CID 157120343

IUPACmethane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane
SMILESC.C.C1CCOC1.COC(=O)c1ccccc1Cc1ccc(OC)c(-c2cccc([N+](=O)[O-])c2)c1.COc1ccc(Cc2ccccc2CO)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19NO5.C21H19NO4.C4H8O.2CH4/c1-27-21-11-10-15(12-16-6-3-4-9-19(16)22(24)28-2)13-20(21)17-7-5-8-18(14-17)23(25)26;1-26-21-10-9-15(11-16-5-2-3-6-18(16)14-23)12-20(21)17-7-4-8-19(13-17)22(24)25;1-2-4-5-3-1;;/h3-11,13-14H,12H2,1-2H3;2-10,12-13,23H,11,14H2,1H3;1-4H2;2*1H4
InChIKeyAHWWZCKKORNBQS-UHFFFAOYSA-N
MW830.98 g/mol
LogP11.07
Rot. Bonds12

About methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane

methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane (PubChem CID 157120343) has the molecular formula C49H54N2O10 and a molecular weight of 830.98 g/mol. Its IUPAC name is methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane.

Molecular Properties

Compound Namemethane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane
PubChem CID157120343
Molecular FormulaC49H54N2O10
Molecular Weight830.98 g/mol
Exact Mass830.38
IUPAC Namemethane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane
SMILESC.C.C1CCOC1.COC(=O)c1ccccc1Cc1ccc(OC)c(-c2cccc([N+](=O)[O-])c2)c1.COc1ccc(Cc2ccccc2CO)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19NO5.C21H19NO4.C4H8O.2CH4/c1-27-21-11-10-15(12-16-6-3-4-9-19(16)22(24)28-2)13-20(21)17-7-5-8-18(14-17)23(25)26;1-26-21-10-9-15(11-16-5-2-3-6-18(16)14-23)12-20(21)17-7-4-8-19(13-17)22(24)25;1-2-4-5-3-1;;/h3-11,13-14H,12H2,1-2H3;2-10,12-13,23H,11,14H2,1H3;1-4H2;2*1H4
InChIKeyAHWWZCKKORNBQS-UHFFFAOYSA-N
XLogP11.07
TPSA160.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.98
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenol
CID 68788738
[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
methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate
CID 68786234
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate
CID 58020362
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
4-methoxy-3-(3-nitrophenyl)benzoyl chloride
CID 118072392
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
(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
N-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 68790949
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one
CID 58019968

Frequently Asked Questions

What is the IUPAC name of methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane?
The IUPAC name of methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane (CID 157120343) is methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane.
What is the SMILES notation for methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane?
The canonical SMILES for methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane is C.C.C1CCOC1.COC(=O)c1ccccc1Cc1ccc(OC)c(-c2cccc([N+](=O)[O-])c2)c1.COc1ccc(Cc2ccccc2CO)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane?
The InChIKey is AHWWZCKKORNBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5.C21H19NO4.C4H8O.2CH4/c1-27-21-11-10-15(12-16-6-3-4-9-19(16)22(24)28-2)13-20(21)17-7-5-8-18(14-17)23(25)26;1-26-21-10-9-15(11-16-5-2-3-6-18(16)14-23)12-20(21)17-7-4-8-19(13-17)22(24)25;1-2-4-5-3-1;;/h3-11,13-14H,12H2,1-2H3;2-10,12-13,23H,11,14H2,1H3;1-4H2;2*1H4.
What are the key properties of methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane?
methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane has a molecular weight of 830.98 g/mol, XLogP of 11.07, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methanol;methyl 2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]benzoate;oxolane is sourced from PubChem (CID 157120343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).