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

C15H14ClNO4 — CID 78938640

IUPAC(1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol
SMILESCc1cc(Oc2ccc([C@H](C)O)cc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H14ClNO4/c1-9-7-12(4-5-13(9)16)21-15-6-3-11(10(2)18)8-14(15)17(19)20/h3-8,10,18H,1-2H3/t10-/m0/s1
InChIKeyQINTWVQTPCYJDG-JTQLQIEISA-N
MW307.73 g/mol
LogP4.40
Rot. Bonds4

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

(1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol (PubChem CID 78938640) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is (1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol
PubChem CID78938640
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name(1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol
SMILESCc1cc(Oc2ccc([C@H](C)O)cc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H14ClNO4/c1-9-7-12(4-5-13(9)16)21-15-6-3-11(10(2)18)8-14(15)17(19)20/h3-8,10,18H,1-2H3/t10-/m0/s1
InChIKeyQINTWVQTPCYJDG-JTQLQIEISA-N
XLogP4.40
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 54.40
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
(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol
CID 63372315
(1R)-1-[4-(3-fluorophenoxy)-3-nitrophenyl]ethanol
CID 63372353
1-[3-bromo-4-(4-chloro-3-methylphenoxy)phenyl]ethanol
CID 63539732
(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol
CID 63647157
(1R)-1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanol
CID 63372390
(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-[3-chloro-4-(2-nitrophenoxy)phenyl]ethanol
CID 63374618
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201806
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol (CID 78938640) is (1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol is Cc1cc(Oc2ccc([C@H](C)O)cc2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of (1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol?
The InChIKey is QINTWVQTPCYJDG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-9-7-12(4-5-13(9)16)21-15-6-3-11(10(2)18)8-14(15)17(19)20/h3-8,10,18H,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol?
(1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol has a molecular weight of 307.73 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol is sourced from PubChem (CID 78938640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).