5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile

C32H30BrClN2O4 — CID 129019894

About 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129019894) has the molecular formula C32H30BrClN2O4 and a molecular weight of 621.96 g/mol. Its IUPAC name is 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129019894
• Molecular Formula: C32H30BrClN2O4
• Molecular Weight: 621.96 g/mol
• Exact Mass: 620.11
• IUPAC Name: 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CO)cc2Cl)cccc1-c1cccc(OCCCBr)c1C
• InChI: InChI=1S/C32H30BrClN2O4/c1-21-25(6-3-7-27(21)28-8-4-9-30(22(28)2)38-11-5-10-33)20-40-32-14-31(26(18-37)13-29(32)34)39-19-24-12-23(15-35)16-36-17-24/h3-4,6-9,12-14,16-17,37H,5,10-11,18-20H2,1-2H3
• InChIKey: MMCGVDWZFNZCAT-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 84.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.96
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 129019894) is 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CO)cc2Cl)cccc1-c1cccc(OCCCBr)c1C.

What is the InChIKey of 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is MMCGVDWZFNZCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrClN2O4/c1-21-25(6-3-7-27(21)28-8-4-9-30(22(28)2)38-11-5-10-33)20-40-32-14-31(26(18-37)13-29(32)34)39-19-24-12-23(15-35)16-36-17-24/h3-4,6-9,12-14,16-17,37H,5,10-11,18-20H2,1-2H3.

What are the key properties of 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 621.96 g/mol, XLogP of 7.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129019894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).