ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate

C29H33NO3 — CID 58512904

About ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 58512904) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 58512904
• Molecular Formula: C29H33NO3
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.25
• IUPAC Name: ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
• InChI: InChI=1S/C29H33NO3/c1-5-10-22-27(28(32)33-6-2)25(26-23(30-22)17-29(3,4)18-24(26)31)21-15-13-20(14-16-21)19-11-8-7-9-12-19/h7-9,11-16,25,30H,5-6,10,17-18H2,1-4H3
• InChIKey: YITMUJBUDRUIOZ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 58512904) is ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1.

What is the InChIKey of ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is YITMUJBUDRUIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-5-10-22-27(28(32)33-6-2)25(26-23(30-22)17-29(3,4)18-24(26)31)21-15-13-20(14-16-21)19-11-8-7-9-12-19/h7-9,11-16,25,30H,5-6,10,17-18H2,1-4H3.

What are the key properties of ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate?

ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 58512904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).