2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline

C27H22N4O3 — CID 155522444

IUPAC2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline
SMILESCc1ncc([N+](=O)[O-])n1CCOc1cccc(-c2cc(-c3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C27H22N4O3/c1-19-28-18-27(31(32)33)30(19)14-15-34-22-11-7-10-21(16-22)26-17-24(20-8-3-2-4-9-20)23-12-5-6-13-25(23)29-26/h2-13,16-18H,14-15H2,1H3
InChIKeyHUTCNPYTBQRJPO-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.06
Rot. Bonds7

About 2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline

2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline (PubChem CID 155522444) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline.

Molecular Properties

Compound Name2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline
PubChem CID155522444
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline
SMILESCc1ncc([N+](=O)[O-])n1CCOc1cccc(-c2cc(-c3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C27H22N4O3/c1-19-28-18-27(31(32)33)30(19)14-15-34-22-11-7-10-21(16-22)26-17-24(20-8-3-2-4-9-20)23-12-5-6-13-25(23)29-26/h2-13,16-18H,14-15H2,1H3
InChIKeyHUTCNPYTBQRJPO-UHFFFAOYSA-N
XLogP6.06
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline?
The IUPAC name of 2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline (CID 155522444) is 2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline.
What is the SMILES notation for 2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline?
The canonical SMILES for 2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline is Cc1ncc([N+](=O)[O-])n1CCOc1cccc(-c2cc(-c3ccccc3)c3ccccc3n2)c1.
What is the InChIKey of 2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline?
The InChIKey is HUTCNPYTBQRJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-19-28-18-27(31(32)33)30(19)14-15-34-22-11-7-10-21(16-22)26-17-24(20-8-3-2-4-9-20)23-12-5-6-13-25(23)29-26/h2-13,16-18H,14-15H2,1H3.
What are the key properties of 2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline?
2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline has a molecular weight of 450.50 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]-4-phenylquinoline is sourced from PubChem (CID 155522444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).