2-amino-1-(2-chloro-4-nitrophenyl)-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C33H30Cl2N4O4 — CID 4080259

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

2-amino-1-(2-chloro-4-nitrophenyl)-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4080259) has the molecular formula C33H30Cl2N4O4 and a molecular weight of 617.53 g/mol. Its IUPAC name is 2-amino-1-(2-chloro-4-nitrophenyl)-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(2-chloro-4-nitrophenyl)-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4080259
• Molecular Formula: C33H30Cl2N4O4
• Molecular Weight: 617.53 g/mol
• Exact Mass: 616.16
• IUPAC Name: 2-amino-1-(2-chloro-4-nitrophenyl)-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccccc2Cl)c(C)c(C2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C33H30Cl2N4O4/c1-18-11-20(17-43-29-8-6-5-7-24(29)34)19(2)22(12-18)30-23(16-36)32(37)38(26-10-9-21(39(41)42)13-25(26)35)27-14-33(3,4)15-28(40)31(27)30/h5-13,30H,14-15,17,37H2,1-4H3
• InChIKey: KPXGTBKJWKCTBV-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 122.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-amino-1-(2-chloro-4-nitrophenyl)-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(2-chloro-4-nitrophenyl)-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4080259) is 2-amino-1-(2-chloro-4-nitrophenyl)-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-(2-chloro-4-nitrophenyl)-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(COc2ccccc2Cl)c(C)c(C2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CC(C)(C)C3)c1.

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

The InChIKey is KPXGTBKJWKCTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N4O4/c1-18-11-20(17-43-29-8-6-5-7-24(29)34)19(2)22(12-18)30-23(16-36)32(37)38(26-10-9-21(39(41)42)13-25(26)35)27-14-33(3,4)15-28(40)31(27)30/h5-13,30H,14-15,17,37H2,1-4H3.

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

2-amino-1-(2-chloro-4-nitrophenyl)-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 617.53 g/mol, XLogP of 8.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(2-chloro-4-nitrophenyl)-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4080259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).