(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol

C16H17NO4 — CID 78933389

IUPAC(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
SMILESC[C@H](O)c1ccc(OCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17NO4/c1-12(18)14-4-8-16(9-5-14)21-11-10-13-2-6-15(7-3-13)17(19)20/h2-9,12,18H,10-11H2,1H3/t12-/m0/s1
InChIKeyYLVMTFRATLNSAX-LBPRGKRZSA-N
MW287.32 g/mol
LogP3.27
Rot. Bonds6

About (1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol

(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol (PubChem CID 78933389) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
PubChem CID78933389
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
SMILESC[C@H](O)c1ccc(OCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17NO4/c1-12(18)14-4-8-16(9-5-14)21-11-10-13-2-6-15(7-3-13)17(19)20/h2-9,12,18H,10-11H2,1H3/t12-/m0/s1
InChIKeyYLVMTFRATLNSAX-LBPRGKRZSA-N
XLogP3.27
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.27
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-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
CID 78933303
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate
CID 18370961
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
CID 64764022
1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol
CID 64666352
(1R)-1-[5-(4-nitrophenoxy)-2-pyridinyl]ethanol
CID 83125211
1-chloro-2-fluoro-4-[2-(4-nitrophenyl)ethoxy]benzene
CID 82727336
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol?
The IUPAC name of (1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol (CID 78933389) is (1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol is C[C@H](O)c1ccc(OCCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol?
The InChIKey is YLVMTFRATLNSAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17NO4/c1-12(18)14-4-8-16(9-5-14)21-11-10-13-2-6-15(7-3-13)17(19)20/h2-9,12,18H,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol?
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol has a molecular weight of 287.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol is sourced from PubChem (CID 78933389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).