methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H28BrNO4 — CID 994409

About methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 994409) has the molecular formula C27H28BrNO4 and a molecular weight of 510.43 g/mol. Its IUPAC name is methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 994409
• Molecular Formula: C27H28BrNO4
• Molecular Weight: 510.43 g/mol
• Exact Mass: 509.12
• IUPAC Name: methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Br)cc2)c(C)cc1C
• InChI: InChI=1S/C27H28BrNO4/c1-15-12-16(2)21(13-18(15)14-33-20-10-8-19(28)9-11-20)25-24(27(31)32-4)17(3)29-22-6-5-7-23(30)26(22)25/h8-13,25,29H,5-7,14H2,1-4H3/t25-/m1/s1
• InChIKey: KHQQIGCCYMYFKH-RUZDIDTESA-N
• XLogP: 5.79
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 994409) is methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Br)cc2)c(C)cc1C.

What is the InChIKey of methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is KHQQIGCCYMYFKH-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28BrNO4/c1-15-12-16(2)21(13-18(15)14-33-20-10-8-19(28)9-11-20)25-24(27(31)32-4)17(3)29-22-6-5-7-23(30)26(22)25/h8-13,25,29H,5-7,14H2,1-4H3/t25-/m1/s1.

What are the key properties of methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 510.43 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 994409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).