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

C31H27ClN4O4 — CID 3277400

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

2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3277400) has the molecular formula C31H27ClN4O4 and a molecular weight of 555.03 g/mol. Its IUPAC name is 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 3277400
• Molecular Formula: C31H27ClN4O4
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.17
• IUPAC Name: 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccccc2Cl)c(C)c(C2C(C#N)=C(N)N(c3ccccc3[N+](=O)[O-])C3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C31H27ClN4O4/c1-18-14-20(17-40-28-13-6-3-8-23(28)32)19(2)21(15-18)29-22(16-33)31(34)35(26-11-7-12-27(37)30(26)29)24-9-4-5-10-25(24)36(38)39/h3-6,8-10,13-15,29H,7,11-12,17,34H2,1-2H3
• InChIKey: PLAWGUWDERGSKF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 122.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	6.75
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-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3277400) is 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(COc2ccccc2Cl)c(C)c(C2C(C#N)=C(N)N(c3ccccc3[N+](=O)[O-])C3=C2C(=O)CCC3)c1.

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

The InChIKey is PLAWGUWDERGSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O4/c1-18-14-20(17-40-28-13-6-3-8-23(28)32)19(2)21(15-18)29-22(16-33)31(34)35(26-11-7-12-27(37)30(26)29)24-9-4-5-10-25(24)36(38)39/h3-6,8-10,13-15,29H,7,11-12,17,34H2,1-2H3.

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

2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 555.03 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3277400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).