1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene

C17H19NO3 — CID 64764022

IUPAC1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19NO3/c1-13(2)16-5-3-4-6-17(16)21-12-11-14-7-9-15(10-8-14)18(19)20/h3-10,13H,11-12H2,1-2H3
InChIKeyLPOFUIDDNXFELK-UHFFFAOYSA-N
MW285.34 g/mol
LogP4.34
Rot. Bonds6

About 1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene

1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene (PubChem CID 64764022) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
PubChem CID64764022
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19NO3/c1-13(2)16-5-3-4-6-17(16)21-12-11-14-7-9-15(10-8-14)18(19)20/h3-10,13H,11-12H2,1-2H3
InChIKeyLPOFUIDDNXFELK-UHFFFAOYSA-N
XLogP4.34
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
(2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate
CID 78858107
[2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
CID 43520060
2-[2-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 107713105
2-methyl-3-[2-(4-nitrophenyl)ethoxy]phenol
CID 43520078
2-[2-(4-nitrophenyl)ethoxy]pyridine
CID 70249907
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 78933389
[2-chloro-6-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
CID 114320497
1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol
CID 63062121
N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline
CID 43719782
(1S)-1-[2-(2-phenylethoxy)phenyl]ethanol
CID 78931363
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene?
The IUPAC name of 1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene (CID 64764022) is 1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene is CC(C)c1ccccc1OCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene?
The InChIKey is LPOFUIDDNXFELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-13(2)16-5-3-4-6-17(16)21-12-11-14-7-9-15(10-8-14)18(19)20/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene?
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene has a molecular weight of 285.34 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene is sourced from PubChem (CID 64764022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).