2-butoxy-6-(4-nitrophenyl)naphthalene

C20H19NO3 — CID 622235

IUPAC2-butoxy-6-(4-nitrophenyl)naphthalene
SMILESCCCCOc1ccc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2c1
InChIInChI=1S/C20H19NO3/c1-2-3-12-24-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(10-7-15)21(22)23/h4-11,13-14H,2-3,12H2,1H3
InChIKeyFSNIZMQOTVOEBZ-UHFFFAOYSA-N
MW321.38 g/mol
LogP5.59
Rot. Bonds6

About 2-butoxy-6-(4-nitrophenyl)naphthalene

2-butoxy-6-(4-nitrophenyl)naphthalene (PubChem CID 622235) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-butoxy-6-(4-nitrophenyl)naphthalene.

Molecular Properties

Compound Name2-butoxy-6-(4-nitrophenyl)naphthalene
PubChem CID622235
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-butoxy-6-(4-nitrophenyl)naphthalene
SMILESCCCCOc1ccc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2c1
InChIInChI=1S/C20H19NO3/c1-2-3-12-24-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(10-7-15)21(22)23/h4-11,13-14H,2-3,12H2,1H3
InChIKeyFSNIZMQOTVOEBZ-UHFFFAOYSA-N
XLogP5.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.38
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butoxy-6-(4-nitrophenyl)naphthalene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-(4-nitrophenyl)naphthalene?
The IUPAC name of 2-butoxy-6-(4-nitrophenyl)naphthalene (CID 622235) is 2-butoxy-6-(4-nitrophenyl)naphthalene.
What is the SMILES notation for 2-butoxy-6-(4-nitrophenyl)naphthalene?
The canonical SMILES for 2-butoxy-6-(4-nitrophenyl)naphthalene is CCCCOc1ccc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2c1.
What is the InChIKey of 2-butoxy-6-(4-nitrophenyl)naphthalene?
The InChIKey is FSNIZMQOTVOEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-2-3-12-24-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(10-7-15)21(22)23/h4-11,13-14H,2-3,12H2,1H3.
What are the key properties of 2-butoxy-6-(4-nitrophenyl)naphthalene?
2-butoxy-6-(4-nitrophenyl)naphthalene has a molecular weight of 321.38 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-(4-nitrophenyl)naphthalene is sourced from PubChem (CID 622235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).