2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol

C25H27FN2O — CID 139108193

IUPAC2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(-c2cc(F)ccc2O)n1
InChIInChI=1S/C25H27FN2O/c1-15(2)19-8-6-9-20(16(3)4)25(19)27-17(5)22-10-7-11-23(28-22)21-14-18(26)12-13-24(21)29/h6-16,29H,1-5H3/b27-17+
InChIKeyOJBDXKQZSIVJGE-WPWMEQJKSA-N
MW390.50 g/mol
LogP6.98
Rot. Bonds5

About 2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol

2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol (PubChem CID 139108193) has the molecular formula C25H27FN2O and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol
PubChem CID139108193
Molecular FormulaC25H27FN2O
Molecular Weight390.50 g/mol
Exact Mass390.21
IUPAC Name2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(-c2cc(F)ccc2O)n1
InChIInChI=1S/C25H27FN2O/c1-15(2)19-8-6-9-20(16(3)4)25(19)27-17(5)22-10-7-11-23(28-22)21-14-18(26)12-13-24(21)29/h6-16,29H,1-5H3/b27-17+
InChIKeyOJBDXKQZSIVJGE-WPWMEQJKSA-N
XLogP6.98
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol?
The IUPAC name of 2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol (CID 139108193) is 2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol.
What is the SMILES notation for 2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol?
The canonical SMILES for 2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol is C/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(-c2cc(F)ccc2O)n1.
What is the InChIKey of 2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol?
The InChIKey is OJBDXKQZSIVJGE-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H27FN2O/c1-15(2)19-8-6-9-20(16(3)4)25(19)27-17(5)22-10-7-11-23(28-22)21-14-18(26)12-13-24(21)29/h6-16,29H,1-5H3/b27-17+.
What are the key properties of 2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol?
2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol has a molecular weight of 390.50 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-4-fluorophenol is sourced from PubChem (CID 139108193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).