5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C32H25BrN2O4 — CID 168917105

About 5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 168917105) has the molecular formula C32H25BrN2O4 and a molecular weight of 581.47 g/mol. Its IUPAC name is 5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 168917105
• Molecular Formula: C32H25BrN2O4
• Molecular Weight: 581.47 g/mol
• Exact Mass: 580.10
• IUPAC Name: 5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: C#CCOc1cccc(-c2cccc(COc3cc(OCc4cncc(C#N)c4)c(C=O)cc3Br)c2C)c1C
• InChI: InChI=1S/C32H25BrN2O4/c1-4-11-37-30-10-6-9-28(22(30)3)27-8-5-7-25(21(27)2)20-39-32-14-31(26(18-36)13-29(32)33)38-19-24-12-23(15-34)16-35-17-24/h1,5-10,12-14,16-18H,11,19-20H2,2-3H3
• InChIKey: DVCIOEJSRHVNEK-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 81.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 168917105) is 5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is C#CCOc1cccc(-c2cccc(COc3cc(OCc4cncc(C#N)c4)c(C=O)cc3Br)c2C)c1C.

What is the InChIKey of 5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is DVCIOEJSRHVNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrN2O4/c1-4-11-37-30-10-6-9-28(22(30)3)27-8-5-7-25(21(27)2)20-39-32-14-31(26(18-36)13-29(32)33)38-19-24-12-23(15-34)16-35-17-24/h1,5-10,12-14,16-18H,11,19-20H2,2-3H3.

What are the key properties of 5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 581.47 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 168917105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).