4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

C32H26BrN3O3 — CID 90909661

About 4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 90909661) has the molecular formula C32H26BrN3O3 and a molecular weight of 580.48 g/mol. Its IUPAC name is 4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• PubChem CID: 90909661
• Molecular Formula: C32H26BrN3O3
• Molecular Weight: 580.48 g/mol
• Exact Mass: 579.12
• IUPAC Name: 4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• SMILES: COc1cc(C2C3=C(CC(c4ccccc4)CC3=O)N=C(C)C2C#N)cc(Br)c1OCc1cccc(C#N)c1
• InChI: InChI=1S/C32H26BrN3O3/c1-19-25(17-35)30(31-27(36-19)13-23(14-28(31)37)22-9-4-3-5-10-22)24-12-26(33)32(29(15-24)38-2)39-18-21-8-6-7-20(11-21)16-34/h3-12,15,23,25,30H,13-14,18H2,1-2H3
• InChIKey: PLIYSNODZSOYNS-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 95.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.48
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 90909661) is 4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

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

The canonical SMILES for 4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is COc1cc(C2C3=C(CC(c4ccccc4)CC3=O)N=C(C)C2C#N)cc(Br)c1OCc1cccc(C#N)c1.

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

The InChIKey is PLIYSNODZSOYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrN3O3/c1-19-25(17-35)30(31-27(36-19)13-23(14-28(31)37)22-9-4-3-5-10-22)24-12-26(33)32(29(15-24)38-2)39-18-21-8-6-7-20(11-21)16-34/h3-12,15,23,25,30H,13-14,18H2,1-2H3.

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

4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 580.48 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 90909661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).