1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene

C16H17NO3 — CID 155228250

IUPAC1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17NO3/c1-12(2)14-4-3-5-16(10-14)20-11-13-6-8-15(9-7-13)17(18)19/h3-10,12H,11H2,1-2H3
InChIKeyKYOATFJRYGHEPR-UHFFFAOYSA-N
MW271.32 g/mol
LogP4.30
Rot. Bonds5

About 1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene

1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene (PubChem CID 155228250) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene
PubChem CID155228250
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17NO3/c1-12(2)14-4-3-5-16(10-14)20-11-13-6-8-15(9-7-13)17(18)19/h3-10,12H,11H2,1-2H3
InChIKeyKYOATFJRYGHEPR-UHFFFAOYSA-N
XLogP4.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 54.30
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-[(4-nitrophenyl)methoxy]-3-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

methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene
CID 158098146
1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene
CID 115557949
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955
3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene
CID 78906355

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene?
The IUPAC name of 1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene (CID 155228250) is 1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene.
What is the SMILES notation for 1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene?
The canonical SMILES for 1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene is CC(C)c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene?
The InChIKey is KYOATFJRYGHEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-12(2)14-4-3-5-16(10-14)20-11-13-6-8-15(9-7-13)17(18)19/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene?
1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene has a molecular weight of 271.32 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene is sourced from PubChem (CID 155228250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).