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

C32H29ClN4O4 — CID 3536300

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

2-amino-1-(2-chloro-4-nitrophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3536300) has the molecular formula C32H29ClN4O4 and a molecular weight of 569.06 g/mol. Its IUPAC name is 2-amino-1-(2-chloro-4-nitrophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(2-chloro-4-nitrophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 3536300
• Molecular Formula: C32H29ClN4O4
• Molecular Weight: 569.06 g/mol
• Exact Mass: 568.19
• IUPAC Name: 2-amino-1-(2-chloro-4-nitrophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1ccc(OCc2cc(C3C(C#N)=C(N)N(c4ccc([N+](=O)[O-])cc4Cl)C4=C3C(=O)CCC4)c(C)cc2C)cc1
• InChI: InChI=1S/C32H29ClN4O4/c1-18-7-10-23(11-8-18)41-17-21-14-24(20(3)13-19(21)2)30-25(16-34)32(35)36(28-5-4-6-29(38)31(28)30)27-12-9-22(37(39)40)15-26(27)33/h7-15,30H,4-6,17,35H2,1-3H3
• InChIKey: ZXFKZYBNLIFHPD-UHFFFAOYSA-N
• XLogP: 7.06
• 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	569.06
LogP ≤ 5	7.06
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-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(2-chloro-4-nitrophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3536300) is 2-amino-1-(2-chloro-4-nitrophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-(2-chloro-4-nitrophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(OCc2cc(C3C(C#N)=C(N)N(c4ccc([N+](=O)[O-])cc4Cl)C4=C3C(=O)CCC4)c(C)cc2C)cc1.

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

The InChIKey is ZXFKZYBNLIFHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O4/c1-18-7-10-23(11-8-18)41-17-21-14-24(20(3)13-19(21)2)30-25(16-34)32(35)36(28-5-4-6-29(38)31(28)30)27-12-9-22(37(39)40)15-26(27)33/h7-15,30H,4-6,17,35H2,1-3H3.

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

2-amino-1-(2-chloro-4-nitrophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 569.06 g/mol, XLogP of 7.06, 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-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3536300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).