benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H29NO3 — CID 1106970

About benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1106970) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 1106970
• Molecular Formula: C27H29NO3
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.21
• IUPAC Name: benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1
• InChI: InChI=1S/C27H29NO3/c1-17-10-12-20(13-11-17)24-23(26(30)31-16-19-8-6-5-7-9-19)18(2)28-21-14-27(3,4)15-22(29)25(21)24/h5-13,24,28H,14-16H2,1-4H3/t24-/m0/s1
• InChIKey: DSNNFEGXISXYNQ-DEOSSOPVSA-N
• XLogP: 5.34
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1106970) is benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1.

What is the InChIKey of benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is DSNNFEGXISXYNQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29NO3/c1-17-10-12-20(13-11-17)24-23(26(30)31-16-19-8-6-5-7-9-19)18(2)28-21-14-27(3,4)15-22(29)25(21)24/h5-13,24,28H,14-16H2,1-4H3/t24-/m0/s1.

What are the key properties of benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1106970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).