methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H28ClNO4 — CID 1047782

About methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1047782) has the molecular formula C27H28ClNO4 and a molecular weight of 465.98 g/mol. Its IUPAC name is methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 1047782
• Molecular Formula: C27H28ClNO4
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.17
• IUPAC Name: methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H28ClNO4/c1-16-23(26(31)32-4)24(25-21(29-16)13-27(2,3)14-22(25)30)18-7-11-20(12-8-18)33-15-17-5-9-19(28)10-6-17/h5-12,24,29H,13-15H2,1-4H3/t24-/m0/s1
• InChIKey: ZEBCRDDFRDRFPS-DEOSSOPVSA-N
• XLogP: 5.70
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1047782) is methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1.

What is the InChIKey of methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is ZEBCRDDFRDRFPS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28ClNO4/c1-16-23(26(31)32-4)24(25-21(29-16)13-27(2,3)14-22(25)30)18-7-11-20(12-8-18)33-15-17-5-9-19(28)10-6-17/h5-12,24,29H,13-15H2,1-4H3/t24-/m0/s1.

What are the key properties of methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1047782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).