ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate

C29H27BrN2O3 — CID 153407898

About ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate

ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate (PubChem CID 153407898) has the molecular formula C29H27BrN2O3 and a molecular weight of 531.45 g/mol. Its IUPAC name is ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate
• PubChem CID: 153407898
• Molecular Formula: C29H27BrN2O3
• Molecular Weight: 531.45 g/mol
• Exact Mass: 530.12
• IUPAC Name: ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate
• SMILES: CCOC(=O)C(C)c1cccc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Br)cc23)c1C
• InChI: InChI=1S/C29H27BrN2O3/c1-5-35-29(34)18(3)22-12-9-13-24(17(22)2)32-28(33)26-19(4)27(20-10-7-6-8-11-20)31-25-15-14-21(30)16-23(25)26/h6-16,18H,5H2,1-4H3,(H,32,33)
• InChIKey: GBNMSOIWTTUIKP-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.45
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate?

The IUPAC name of ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate (CID 153407898) is ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate.

What is the SMILES notation for ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate?

The canonical SMILES for ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate is CCOC(=O)C(C)c1cccc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Br)cc23)c1C.

What is the InChIKey of ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate?

The InChIKey is GBNMSOIWTTUIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O3/c1-5-35-29(34)18(3)22-12-9-13-24(17(22)2)32-28(33)26-19(4)27(20-10-7-6-8-11-20)31-25-15-14-21(30)16-23(25)26/h6-16,18H,5H2,1-4H3,(H,32,33).

What are the key properties of ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate?

ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate has a molecular weight of 531.45 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate is sourced from PubChem (CID 153407898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).