[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile

C39H35N5O4 — CID 162236564

About [5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile

[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile (PubChem CID 162236564) has the molecular formula C39H35N5O4 and a molecular weight of 637.74 g/mol. Its IUPAC name is [5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile.

Molecular Properties

• Compound Name: [5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile
• PubChem CID: 162236564
• Molecular Formula: C39H35N5O4
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.27
• IUPAC Name: [5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile
• SMILES: [C-]#[N+]c1ccc(COc2c(C)ncc(CO)c2C)cc1.[C-]#[N+]c1ccc(COc2c(C)ncc(COc3ccc(C#N)cc3)c2C)cc1
• InChI: InChI=1S/C23H19N3O2.C16H16N2O2/c1-16-20(15-27-22-10-6-18(12-24)7-11-22)13-26-17(2)23(16)28-14-19-4-8-21(25-3)9-5-19;1-11-14(9-19)8-18-12(2)16(11)20-10-13-4-6-15(17-3)7-5-13/h4-11,13H,14-15H2,1-2H3;4-8,19H,9-10H2,1-2H3
• InChIKey: ZWDFTSNGMGVXLG-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 106.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile?

The IUPAC name of [5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile (CID 162236564) is [5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile.

What is the SMILES notation for [5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile?

The canonical SMILES for [5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile is [C-]#[N+]c1ccc(COc2c(C)ncc(CO)c2C)cc1.[C-]#[N+]c1ccc(COc2c(C)ncc(COc3ccc(C#N)cc3)c2C)cc1.

What is the InChIKey of [5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile?

The InChIKey is ZWDFTSNGMGVXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2.C16H16N2O2/c1-16-20(15-27-22-10-6-18(12-24)7-11-22)13-26-17(2)23(16)28-14-19-4-8-21(25-3)9-5-19;1-11-14(9-19)8-18-12(2)16(11)20-10-13-4-6-15(17-3)7-5-13/h4-11,13H,14-15H2,1-2H3;4-8,19H,9-10H2,1-2H3.

What are the key properties of [5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile?

[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile has a molecular weight of 637.74 g/mol, XLogP of 8.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile is sourced from PubChem (CID 162236564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).