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

C31H26Cl2N4O4 — CID 5139516

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

2-amino-1-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5139516) has the molecular formula C31H26Cl2N4O4 and a molecular weight of 589.48 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 5139516
• Molecular Formula: C31H26Cl2N4O4
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.13
• IUPAC Name: 2-amino-1-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)c([N+](=O)[O-])c3)C3=C2C(=O)CCC3)cc1COc1ccc(Cl)cc1
• InChI: InChI=1S/C31H26Cl2N4O4/c1-17-12-18(2)23(13-19(17)16-41-22-9-6-20(32)7-10-22)29-24(15-34)31(35)36(26-4-3-5-28(38)30(26)29)21-8-11-25(33)27(14-21)37(39)40/h6-14,29H,3-5,16,35H2,1-2H3
• InChIKey: AIQJBZWDZSREOY-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 122.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	7.40
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-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5139516) is 2-amino-1-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)c([N+](=O)[O-])c3)C3=C2C(=O)CCC3)cc1COc1ccc(Cl)cc1.

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

The InChIKey is AIQJBZWDZSREOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O4/c1-17-12-18(2)23(13-19(17)16-41-22-9-6-20(32)7-10-22)29-24(15-34)31(35)36(26-4-3-5-28(38)30(26)29)21-8-11-25(33)27(14-21)37(39)40/h6-14,29H,3-5,16,35H2,1-2H3.

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

2-amino-1-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 589.48 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5139516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).