1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol

C15H15NO4 — CID 43506318

IUPAC1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
SMILESCc1ccc(Oc2ccc(C(C)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15NO4/c1-10-3-6-13(7-4-10)20-15-8-5-12(11(2)17)9-14(15)16(18)19/h3-9,11,17H,1-2H3
InChIKeyGLKDEMCDTCTJQN-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.75
Rot. Bonds4

About 1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol

1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol (PubChem CID 43506318) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
PubChem CID43506318
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
SMILESCc1ccc(Oc2ccc(C(C)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15NO4/c1-10-3-6-13(7-4-10)20-15-8-5-12(11(2)17)9-14(15)16(18)19/h3-9,11,17H,1-2H3
InChIKeyGLKDEMCDTCTJQN-UHFFFAOYSA-N
XLogP3.75
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.75
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

(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol
CID 63372315
(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol
CID 63647157
(1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol
CID 78938640
1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol
CID 43506591
(1R)-1-[4-(3-fluorophenoxy)-3-nitrophenyl]ethanol
CID 63372353
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
(1R)-1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanol
CID 63372390
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201806
(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-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
1-[5-(4-methyl-2-nitrophenoxy)-2-pyridinyl]ethanol
CID 83124582

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol?
The IUPAC name of 1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol (CID 43506318) is 1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol is Cc1ccc(Oc2ccc(C(C)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol?
The InChIKey is GLKDEMCDTCTJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-10-3-6-13(7-4-10)20-15-8-5-12(11(2)17)9-14(15)16(18)19/h3-9,11,17H,1-2H3.
What are the key properties of 1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol?
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol has a molecular weight of 273.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol is sourced from PubChem (CID 43506318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).