4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

C22H25BrN2O3 — CID 91595399

About 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 91595399) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• PubChem CID: 91595399
• Molecular Formula: C22H25BrN2O3
• Molecular Weight: 445.36 g/mol
• Exact Mass: 444.10
• IUPAC Name: 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-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(O)c(OCC)c1
• InChI: InChI=1S/C22H25BrN2O3/c1-4-6-13-7-17-21(18(26)8-13)20(15(11-24)12(3)25-17)14-9-16(23)22(27)19(10-14)28-5-2/h9-10,13,15,20,27H,4-8H2,1-3H3
• InChIKey: SJBMDKJDJRYCPA-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.36
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The IUPAC name of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 91595399) is 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

What is the SMILES notation for 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The canonical SMILES for 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-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(O)c(OCC)c1.

What is the InChIKey of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The InChIKey is SJBMDKJDJRYCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-4-6-13-7-17-21(18(26)8-13)20(15(11-24)12(3)25-17)14-9-16(23)22(27)19(10-14)28-5-2/h9-10,13,15,20,27H,4-8H2,1-3H3.

What are the key properties of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 445.36 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 91595399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).