2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol

C16H17NO5 — CID 109414141

IUPAC2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol
SMILESCOc1cc(C)ccc1OCC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17NO5/c1-11-6-7-15(16(8-11)21-2)22-10-14(18)12-4-3-5-13(9-12)17(19)20/h3-9,14,18H,10H2,1-2H3
InChIKeyCLZWQCRIFYUFSD-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.02
Rot. Bonds6

About 2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol

2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol (PubChem CID 109414141) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol
PubChem CID109414141
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol
SMILESCOc1cc(C)ccc1OCC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17NO5/c1-11-6-7-15(16(8-11)21-2)22-10-14(18)12-4-3-5-13(9-12)17(19)20/h3-9,14,18H,10H2,1-2H3
InChIKeyCLZWQCRIFYUFSD-UHFFFAOYSA-N
XLogP3.02
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414023
1-(3,4-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
CID 109415749
1-(2,6-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
CID 109415750
1-(4-fluorophenyl)-2-(2-methoxy-4-methylphenoxy)ethanol
CID 109414138
1-(4-aminophenyl)-2-(2-methoxy-4-methylphenoxy)ethanol
CID 62265588
2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol
CID 109415918
1-(2,6-difluorophenyl)-2-(2-methoxy-5-nitrophenoxy)ethanol
CID 109415235
1-(3,4-dimethoxyphenyl)-2-[4-methyl-2-(trifluoromethoxy)phenoxy]ethanol
CID 123389695
2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 3076581
2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol
CID 109414949
1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
CID 109415751
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol?
The IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol (CID 109414141) is 2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for 2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol?
The canonical SMILES for 2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol is COc1cc(C)ccc1OCC(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol?
The InChIKey is CLZWQCRIFYUFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-11-6-7-15(16(8-11)21-2)22-10-14(18)12-4-3-5-13(9-12)17(19)20/h3-9,14,18H,10H2,1-2H3.
What are the key properties of 2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol?
2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol has a molecular weight of 303.31 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol is sourced from PubChem (CID 109414141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).