[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate

C28H22BrClF2N2O3 — CID 175017544

About [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate

[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate (PubChem CID 175017544) has the molecular formula C28H22BrClF2N2O3 and a molecular weight of 587.85 g/mol. Its IUPAC name is [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate.

Molecular Properties

• Compound Name: [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate
• PubChem CID: 175017544
• Molecular Formula: C28H22BrClF2N2O3
• Molecular Weight: 587.85 g/mol
• Exact Mass: 586.05
• IUPAC Name: [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate
• SMILES: CCCCC(=O)Oc1c(F)c(Cl)cc(F)c1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
• InChI: InChI=1S/C28H22BrClF2N2O3/c1-3-4-10-22(35)37-27-24(32)19(30)14-20(31)26(27)34-28(36)23-15(2)25(16-8-6-5-7-9-16)33-21-12-11-17(29)13-18(21)23/h5-9,11-14H,3-4,10H2,1-2H3,(H,34,36)
• InChIKey: OYDVKBKQMFMKOU-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.85
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate?

The IUPAC name of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate (CID 175017544) is [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate.

What is the SMILES notation for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate?

The canonical SMILES for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate is CCCCC(=O)Oc1c(F)c(Cl)cc(F)c1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12.

What is the InChIKey of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate?

The InChIKey is OYDVKBKQMFMKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrClF2N2O3/c1-3-4-10-22(35)37-27-24(32)19(30)14-20(31)26(27)34-28(36)23-15(2)25(16-8-6-5-7-9-16)33-21-12-11-17(29)13-18(21)23/h5-9,11-14H,3-4,10H2,1-2H3,(H,34,36).

What are the key properties of [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate?

[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate has a molecular weight of 587.85 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-chloro-3,6-difluorophenyl] pentanoate is sourced from PubChem (CID 175017544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).