2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C34H33ClFN3O2 — CID 3386805

About 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3386805) has the molecular formula C34H33ClFN3O2 and a molecular weight of 570.11 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 3386805
• Molecular Formula: C34H33ClFN3O2
• Molecular Weight: 570.11 g/mol
• Exact Mass: 569.22
• IUPAC Name: 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(F)c(Cl)c4)C4=C3C(=O)CC(C)(C)C4)c2C)cc1
• InChI: InChI=1S/C34H33ClFN3O2/c1-19-6-9-24(10-7-19)41-18-22-12-20(2)13-25(21(22)3)31-26(17-37)33(38)39(23-8-11-28(36)27(35)14-23)29-15-34(4,5)16-30(40)32(29)31/h6-14,31H,15-16,18,38H2,1-5H3
• InChIKey: DKQYZEPSMUZTTR-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.11
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3386805) is 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(F)c(Cl)c4)C4=C3C(=O)CC(C)(C)C4)c2C)cc1.

What is the InChIKey of 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is DKQYZEPSMUZTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN3O2/c1-19-6-9-24(10-7-19)41-18-22-12-20(2)13-25(21(22)3)31-26(17-37)33(38)39(23-8-11-28(36)27(35)14-23)29-15-34(4,5)16-30(40)32(29)31/h6-14,31H,15-16,18,38H2,1-5H3.

What are the key properties of 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 570.11 g/mol, XLogP of 7.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3386805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).