2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid

C30H23BrClN3O5 — CID 163413282

About 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid

2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid (PubChem CID 163413282) has the molecular formula C30H23BrClN3O5 and a molecular weight of 620.89 g/mol. Its IUPAC name is 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid
• PubChem CID: 163413282
• Molecular Formula: C30H23BrClN3O5
• Molecular Weight: 620.89 g/mol
• Exact Mass: 619.05
• IUPAC Name: 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid
• SMILES: N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4)c3Br)c(Cl)cc2C/N=C(\CO)C(=O)O)c1
• InChI: InChI=1S/C30H23BrClN3O5/c31-29-22(7-4-8-24(29)21-5-2-1-3-6-21)18-40-28-11-27(39-17-20-9-19(12-33)13-34-14-20)23(10-25(28)32)15-35-26(16-36)30(37)38/h1-11,13-14,36H,15-18H2,(H,37,38)/b35-26+
• InChIKey: ACGPWVZIHSJGKC-MDAYZVFASA-N
• XLogP: 6.21
• TPSA: 125.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.89
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid (CID 163413282) is 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid is N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4)c3Br)c(Cl)cc2C/N=C(\CO)C(=O)O)c1.

What is the InChIKey of 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid?

The InChIKey is ACGPWVZIHSJGKC-MDAYZVFASA-N. The full InChI is InChI=1S/C30H23BrClN3O5/c31-29-22(7-4-8-24(29)21-5-2-1-3-6-21)18-40-28-11-27(39-17-20-9-19(12-33)13-34-14-20)23(10-25(28)32)15-35-26(16-36)30(37)38/h1-11,13-14,36H,15-18H2,(H,37,38)/b35-26+.

What are the key properties of 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid?

2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid has a molecular weight of 620.89 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid is sourced from PubChem (CID 163413282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).