2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C25H24N2O — CID 118731796

About 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile

2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 118731796) has the molecular formula C25H24N2O and a molecular weight of 368.48 g/mol. Its IUPAC name is 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 118731796
• Molecular Formula: C25H24N2O
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.19
• IUPAC Name: 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
• SMILES: CC1=C(C#N)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
• InChI: InChI=1S/C25H24N2O/c1-16-20(15-26)23(24-21(27-16)13-25(2,3)14-22(24)28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,23,27H,13-14H2,1-3H3
• InChIKey: GYRKWFDTBLWQLV-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 118731796) is 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=C(C#N)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1.

What is the InChIKey of 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is GYRKWFDTBLWQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O/c1-16-20(15-26)23(24-21(27-16)13-25(2,3)14-22(24)28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,23,27H,13-14H2,1-3H3.

What are the key properties of 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile?

2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 368.48 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 118731796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).