2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol

C23H25FN2O — CID 155143334

IUPAC2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol
SMILESCCCC/N=C/c1cc(C#Cc2ccc(N3CCCC3)cc2)cc(F)c1O
InChIInChI=1S/C23H25FN2O/c1-2-3-12-25-17-20-15-19(16-22(24)23(20)27)7-6-18-8-10-21(11-9-18)26-13-4-5-14-26/h8-11,15-17,27H,2-5,12-14H2,1H3/b25-17+
InChIKeyNQPLWKJOKABLOQ-KOEQRZSOSA-N
MW364.46 g/mol
LogP4.75
Rot. Bonds5

About 2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol

2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol (PubChem CID 155143334) has the molecular formula C23H25FN2O and a molecular weight of 364.46 g/mol. Its IUPAC name is 2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol.

Molecular Properties

Compound Name2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol
PubChem CID155143334
Molecular FormulaC23H25FN2O
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol
SMILESCCCC/N=C/c1cc(C#Cc2ccc(N3CCCC3)cc2)cc(F)c1O
InChIInChI=1S/C23H25FN2O/c1-2-3-12-25-17-20-15-19(16-22(24)23(20)27)7-6-18-8-10-21(11-9-18)26-13-4-5-14-26/h8-11,15-17,27H,2-5,12-14H2,1H3/b25-17+
InChIKeyNQPLWKJOKABLOQ-KOEQRZSOSA-N
XLogP4.75
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol?
The IUPAC name of 2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol (CID 155143334) is 2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol.
What is the SMILES notation for 2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol?
The canonical SMILES for 2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol is CCCC/N=C/c1cc(C#Cc2ccc(N3CCCC3)cc2)cc(F)c1O.
What is the InChIKey of 2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol?
The InChIKey is NQPLWKJOKABLOQ-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H25FN2O/c1-2-3-12-25-17-20-15-19(16-22(24)23(20)27)7-6-18-8-10-21(11-9-18)26-13-4-5-14-26/h8-11,15-17,27H,2-5,12-14H2,1H3/b25-17+.
What are the key properties of 2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol?
2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol has a molecular weight of 364.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butyliminomethyl)-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol is sourced from PubChem (CID 155143334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).