1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene

C16H17NO4 — CID 19936364

IUPAC1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene
SMILESCOc1ccc(CCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C16H17NO4/c1-20-15-10-7-13(11-16(15)21-2)4-3-12-5-8-14(9-6-12)17(18)19/h5-11H,3-4H2,1-2H3
InChIKeyZOKWWJMYOVHVLT-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.40
Rot. Bonds6

About 1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene

1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene (PubChem CID 19936364) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene
PubChem CID19936364
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene
SMILESCOc1ccc(CCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C16H17NO4/c1-20-15-10-7-13(11-16(15)21-2)4-3-12-5-8-14(9-6-12)17(18)19/h5-11H,3-4H2,1-2H3
InChIKeyZOKWWJMYOVHVLT-UHFFFAOYSA-N
XLogP3.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene?
The IUPAC name of 1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene (CID 19936364) is 1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene.
What is the SMILES notation for 1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene?
The canonical SMILES for 1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene is COc1ccc(CCc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene?
The InChIKey is ZOKWWJMYOVHVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-20-15-10-7-13(11-16(15)21-2)4-3-12-5-8-14(9-6-12)17(18)19/h5-11H,3-4H2,1-2H3.
What are the key properties of 1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene?
1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene has a molecular weight of 287.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-[2-(4-nitrophenyl)ethyl]benzene is sourced from PubChem (CID 19936364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).