(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol

C16H17NO4 — CID 63372315

IUPAC(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol
SMILESCc1cc(C)cc(Oc2ccc([C@@H](C)O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H17NO4/c1-10-6-11(2)8-14(7-10)21-16-5-4-13(12(3)18)9-15(16)17(19)20/h4-9,12,18H,1-3H3/t12-/m1/s1
InChIKeyISXZMKWXHKSALM-GFCCVEGCSA-N
MW287.32 g/mol
LogP4.06
Rot. Bonds4

About (1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol

(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol (PubChem CID 63372315) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol
PubChem CID63372315
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol
SMILESCc1cc(C)cc(Oc2ccc([C@@H](C)O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H17NO4/c1-10-6-11(2)8-14(7-10)21-16-5-4-13(12(3)18)9-15(16)17(19)20/h4-9,12,18H,1-3H3/t12-/m1/s1
InChIKeyISXZMKWXHKSALM-GFCCVEGCSA-N
XLogP4.06
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
CID 43506318
(1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol
CID 78938640
(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol
CID 63647157
(1R)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314476
(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314478
1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol
CID 43506591
(1R)-1-[4-(3-fluorophenoxy)-3-nitrophenyl]ethanol
CID 63372353
(1R)-1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanol
CID 63372390
(1S)-1-[3-chloro-4-(3,5-dimethylphenoxy)phenyl]ethanol
CID 55183054
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201806

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol (CID 63372315) is (1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol is Cc1cc(C)cc(Oc2ccc([C@@H](C)O)cc2[N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol?
The InChIKey is ISXZMKWXHKSALM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-6-11(2)8-14(7-10)21-16-5-4-13(12(3)18)9-15(16)17(19)20/h4-9,12,18H,1-3H3/t12-/m1/s1.
What are the key properties of (1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol?
(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol has a molecular weight of 287.32 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol is sourced from PubChem (CID 63372315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).