4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile

C27H20Cl2N4O5 — CID 89496563

About 4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile

4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile (PubChem CID 89496563) has the molecular formula C27H20Cl2N4O5 and a molecular weight of 551.39 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
• PubChem CID: 89496563
• Molecular Formula: C27H20Cl2N4O5
• Molecular Weight: 551.39 g/mol
• Exact Mass: 550.08
• IUPAC Name: 4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2cc(OC3CCOC3)c([N+](=O)[O-])cc2c1Nc1ccc(OCc2ccccc2Cl)c(Cl)c1
• InChI: InChI=1S/C27H20Cl2N4O5/c28-21-4-2-1-3-16(21)14-37-25-6-5-18(9-22(25)29)32-27-17(12-30)13-31-23-11-26(38-19-7-8-36-15-19)24(33(34)35)10-20(23)27/h1-6,9-11,13,19H,7-8,14-15H2,(H,31,32)
• InChIKey: WWOPRCHKWVQHOL-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.39
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile (CID 89496563) is 4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile is N#Cc1cnc2cc(OC3CCOC3)c([N+](=O)[O-])cc2c1Nc1ccc(OCc2ccccc2Cl)c(Cl)c1.

What is the InChIKey of 4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?

The InChIKey is WWOPRCHKWVQHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4O5/c28-21-4-2-1-3-16(21)14-37-25-6-5-18(9-22(25)29)32-27-17(12-30)13-31-23-11-26(38-19-7-8-36-15-19)24(33(34)35)10-20(23)27/h1-6,9-11,13,19H,7-8,14-15H2,(H,31,32).

What are the key properties of 4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?

4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile has a molecular weight of 551.39 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile is sourced from PubChem (CID 89496563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).