[3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate

C34H34Br2N2O3 — CID 11158192

About [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate

[3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 11158192) has the molecular formula C34H34Br2N2O3 and a molecular weight of 678.47 g/mol. Its IUPAC name is [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 11158192
• Molecular Formula: C34H34Br2N2O3
• Molecular Weight: 678.47 g/mol
• Exact Mass: 676.09
• IUPAC Name: [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1cc(Br)cc(-c2ccc(-c3ccc(-c4cc(Br)cc(COCCCCCC)c4)cn3)nc2)c1
• InChI: InChI=1S/C34H34Br2N2O3/c1-4-5-6-7-12-40-21-24-13-28(17-30(35)15-24)26-8-10-32(37-19-26)33-11-9-27(20-38-33)29-14-25(16-31(36)18-29)22-41-34(39)23(2)3/h8-11,13-20H,2,4-7,12,21-22H2,1,3H3
• InChIKey: FECIFUBVDGQKJF-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.47
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate (CID 11158192) is [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(Br)cc(-c2ccc(-c3ccc(-c4cc(Br)cc(COCCCCCC)c4)cn3)nc2)c1.

What is the InChIKey of [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is FECIFUBVDGQKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Br2N2O3/c1-4-5-6-7-12-40-21-24-13-28(17-30(35)15-24)26-8-10-32(37-19-26)33-11-9-27(20-38-33)29-14-25(16-31(36)18-29)22-41-34(39)23(2)3/h8-11,13-20H,2,4-7,12,21-22H2,1,3H3.

What are the key properties of [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate?

[3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 678.47 g/mol, XLogP of 9.72, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-bromo-5-[6-[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 11158192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).