(4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone

C25H24ClIN2O — CID 5149617

About (4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone

(4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 5149617) has the molecular formula C25H24ClIN2O and a molecular weight of 530.84 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
• PubChem CID: 5149617
• Molecular Formula: C25H24ClIN2O
• Molecular Weight: 530.84 g/mol
• Exact Mass: 530.06
• IUPAC Name: (4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
• SMILES: CCC1C(C)C(Nc2ccc(I)cc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H24ClIN2O/c1-3-22-16(2)24(28-20-14-12-19(27)13-15-20)21-6-4-5-7-23(21)29(22)25(30)17-8-10-18(26)11-9-17/h4-16,22,24,28H,3H2,1-2H3
• InChIKey: UWFOWQUZEJOLCF-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.84
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone?

The IUPAC name of (4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 5149617) is (4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone.

What is the SMILES notation for (4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone?

The canonical SMILES for (4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone is CCC1C(C)C(Nc2ccc(I)cc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1.

What is the InChIKey of (4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone?

The InChIKey is UWFOWQUZEJOLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClIN2O/c1-3-22-16(2)24(28-20-14-12-19(27)13-15-20)21-6-4-5-7-23(21)29(22)25(30)17-8-10-18(26)11-9-17/h4-16,22,24,28H,3H2,1-2H3.

What are the key properties of (4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone?

(4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 530.84 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 5149617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).