1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene

C17H19NO4 — CID 70163100

IUPAC1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene
SMILESCOc1ccc([N+](=O)[O-])cc1OC(C)CCc1ccccc1
InChIInChI=1S/C17H19NO4/c1-13(8-9-14-6-4-3-5-7-14)22-17-12-15(18(19)20)10-11-16(17)21-2/h3-7,10-13H,8-9H2,1-2H3
InChIKeyFIAUQJBYLUADFH-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.00
Rot. Bonds7

About 1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene

1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene (PubChem CID 70163100) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene.

Molecular Properties

Compound Name1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene
PubChem CID70163100
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene
SMILESCOc1ccc([N+](=O)[O-])cc1OC(C)CCc1ccccc1
InChIInChI=1S/C17H19NO4/c1-13(8-9-14-6-4-3-5-7-14)22-17-12-15(18(19)20)10-11-16(17)21-2/h3-7,10-13H,8-9H2,1-2H3
InChIKeyFIAUQJBYLUADFH-UHFFFAOYSA-N
XLogP4.00
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
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

4-(2-methoxy-5-nitrophenoxy)pentanoic acid
CID 62213612
(2S)-N-(benzylcarbamoyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947335
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
(2R)-N-benzyl-N-tert-butyl-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947301
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
3-[3-(2-methoxy-5-nitrophenoxy)butyl]-3-methylpyrrolidine
CID 145385435
2-(2-methoxy-4-nitrophenoxy)-N-methylpropan-1-amine
CID 106840021
3-(2-methoxy-4-nitrophenoxy)butanenitrile
CID 114997056
1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
CID 9356044
2-nitro-3-(4-phenylbutan-2-yloxy)pyridine
CID 60529491
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene?
The IUPAC name of 1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene (CID 70163100) is 1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene.
What is the SMILES notation for 1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene?
The canonical SMILES for 1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene is COc1ccc([N+](=O)[O-])cc1OC(C)CCc1ccccc1.
What is the InChIKey of 1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene?
The InChIKey is FIAUQJBYLUADFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-13(8-9-14-6-4-3-5-7-14)22-17-12-15(18(19)20)10-11-16(17)21-2/h3-7,10-13H,8-9H2,1-2H3.
What are the key properties of 1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene?
1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene has a molecular weight of 301.34 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene is sourced from PubChem (CID 70163100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).