1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol

C16H17NO5 — CID 44630810

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
SMILESCOc1cc(C(O)Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H17NO5/c1-21-15-9-12(13(17(19)20)10-16(15)22-2)14(18)8-11-6-4-3-5-7-11/h3-7,9-10,14,18H,8H2,1-2H3
InChIKeyUTKDCCUMIRKSJL-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.89
Rot. Bonds6

About 1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol

1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol (PubChem CID 44630810) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
PubChem CID44630810
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
SMILESCOc1cc(C(O)Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H17NO5/c1-21-15-9-12(13(17(19)20)10-16(15)22-2)14(18)8-11-6-4-3-5-7-11/h3-7,9-10,14,18H,8H2,1-2H3
InChIKeyUTKDCCUMIRKSJL-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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

(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 7172148
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171265053
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide
CID 90534423
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate
CID 67652291

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol (CID 44630810) is 1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol is COc1cc(C(O)Cc2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol?
The InChIKey is UTKDCCUMIRKSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-21-15-9-12(13(17(19)20)10-16(15)22-2)14(18)8-11-6-4-3-5-7-11/h3-7,9-10,14,18H,8H2,1-2H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol?
1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol has a molecular weight of 303.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol is sourced from PubChem (CID 44630810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).