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

C32H29FN4O5 — CID 5055690

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

2-amino-1-(4-fluoro-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5055690) has the molecular formula C32H29FN4O5 and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-amino-1-(4-fluoro-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-fluoro-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 5055690
• Molecular Formula: C32H29FN4O5
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.21
• IUPAC Name: 2-amino-1-(4-fluoro-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: COc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(F)cc4[N+](=O)[O-])C4=C3C(=O)CCC4)c2C)cc1
• InChI: InChI=1S/C32H29FN4O5/c1-18-13-20(17-42-23-10-8-22(41-3)9-11-23)19(2)24(14-18)30-25(16-34)32(35)36(27-5-4-6-29(38)31(27)30)26-12-7-21(33)15-28(26)37(39)40/h7-15,30H,4-6,17,35H2,1-3H3
• InChIKey: BYDDZJQRRBFYMK-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 131.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-fluoro-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(4-fluoro-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5055690) is 2-amino-1-(4-fluoro-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-(4-fluoro-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(F)cc4[N+](=O)[O-])C4=C3C(=O)CCC4)c2C)cc1.

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

The InChIKey is BYDDZJQRRBFYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O5/c1-18-13-20(17-42-23-10-8-22(41-3)9-11-23)19(2)24(14-18)30-25(16-34)32(35)36(27-5-4-6-29(38)31(27)30)26-12-7-21(33)15-28(26)37(39)40/h7-15,30H,4-6,17,35H2,1-3H3.

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

2-amino-1-(4-fluoro-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 568.61 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(4-fluoro-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5055690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).