4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

C29H32BrN3O3 — CID 91495899

About 4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 91495899) has the molecular formula C29H32BrN3O3 and a molecular weight of 550.50 g/mol. Its IUPAC name is 4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• PubChem CID: 91495899
• Molecular Formula: C29H32BrN3O3
• Molecular Weight: 550.50 g/mol
• Exact Mass: 549.16
• IUPAC Name: 4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• SMILES: CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCc2ccc(N)cc2)c(OCC)c1
• InChI: InChI=1S/C29H32BrN3O3/c1-4-6-19-11-24-28(25(34)12-19)27(22(15-31)17(3)33-24)20-13-23(30)29(26(14-20)35-5-2)36-16-18-7-9-21(32)10-8-18/h7-10,13-14,19,22,27H,4-6,11-12,16,32H2,1-3H3
• InChIKey: RQBYOUMDEIOTAJ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 97.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The IUPAC name of 4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 91495899) is 4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

What is the SMILES notation for 4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The canonical SMILES for 4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCc2ccc(N)cc2)c(OCC)c1.

What is the InChIKey of 4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The InChIKey is RQBYOUMDEIOTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O3/c1-4-6-19-11-24-28(25(34)12-19)27(22(15-31)17(3)33-24)20-13-23(30)29(26(14-20)35-5-2)36-16-18-7-9-21(32)10-8-18/h7-10,13-14,19,22,27H,4-6,11-12,16,32H2,1-3H3.

What are the key properties of 4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 550.50 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 91495899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).