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

C27H22ClFN4O3 — CID 89496232

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

6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]anilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile (PubChem CID 89496232) has the molecular formula C27H22ClFN4O3 and a molecular weight of 504.95 g/mol. Its IUPAC name is 6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]anilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]anilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
• PubChem CID: 89496232
• Molecular Formula: C27H22ClFN4O3
• Molecular Weight: 504.95 g/mol
• Exact Mass: 504.14
• IUPAC Name: 6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]anilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2cc(OC3CCOC3)c(N)cc2c1Nc1ccc(OCc2ccccc2F)c(Cl)c1
• InChI: InChI=1S/C27H22ClFN4O3/c28-21-9-18(5-6-25(21)35-14-16-3-1-2-4-22(16)29)33-27-17(12-30)13-32-24-11-26(23(31)10-20(24)27)36-19-7-8-34-15-19/h1-6,9-11,13,19H,7-8,14-15,31H2,(H,32,33)
• InChIKey: VVVAXQZNDNBKJY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.95
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]anilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile (CID 89496232) is 6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]anilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile.

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

The canonical SMILES for 6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]anilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile is N#Cc1cnc2cc(OC3CCOC3)c(N)cc2c1Nc1ccc(OCc2ccccc2F)c(Cl)c1.

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

The InChIKey is VVVAXQZNDNBKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O3/c28-21-9-18(5-6-25(21)35-14-16-3-1-2-4-22(16)29)33-27-17(12-30)13-32-24-11-26(23(31)10-20(24)27)36-19-7-8-34-15-19/h1-6,9-11,13,19H,7-8,14-15,31H2,(H,32,33).

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

6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]anilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile has a molecular weight of 504.95 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]anilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile is sourced from PubChem (CID 89496232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).