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

C22H21FN2O2 — CID 155143340

IUPAC2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol
SMILESOc1c(F)cc(C#Cc2ccc(N3CCCC3)cc2)cc1/C=N/OC1CC1
InChIInChI=1S/C22H21FN2O2/c23-21-14-17(13-18(22(21)26)15-24-27-20-9-10-20)4-3-16-5-7-19(8-6-16)25-11-1-2-12-25/h5-8,13-15,20,26H,1-2,9-12H2/b24-15+
InChIKeyLPAKUFKEQPDNRS-BUVRLJJBSA-N
MW364.42 g/mol
LogP4.04
Rot. Bonds4

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

2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol (PubChem CID 155143340) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol.

Molecular Properties

Compound Name2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol
PubChem CID155143340
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol
SMILESOc1c(F)cc(C#Cc2ccc(N3CCCC3)cc2)cc1/C=N/OC1CC1
InChIInChI=1S/C22H21FN2O2/c23-21-14-17(13-18(22(21)26)15-24-27-20-9-10-20)4-3-16-5-7-19(8-6-16)25-11-1-2-12-25/h5-8,13-15,20,26H,1-2,9-12H2/b24-15+
InChIKeyLPAKUFKEQPDNRS-BUVRLJJBSA-N
XLogP4.04
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol
CID 155143614
N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide
CID 172812555
[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone
CID 163230013
3-fluoro-2-hydroxy-5-[3-(4-pyrrolidin-1-ylphenyl)pyrrolidine-1-carbonyl]benzaldehyde
CID 163230160
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperidine-1-carbonyl]benzaldehyde
CID 163230423
2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
CID 175082266
5-[(Z)-1-amino-2-(N-amino-4-pyrrolidin-1-ylanilino)ethenyl]-3-fluoro-2-hydroxybenzaldehyde
CID 155157452
2-[(4-cyclopropylpiperazin-1-yl)iminomethyl]-6-fluoro-4-[1-(4-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenol
CID 155143378
N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide
CID 139552114
3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]sulfonylbenzaldehyde
CID 163230266
2-fluoro-6-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
CID 165080282
4-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]phenol
CID 4654883

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol?
The IUPAC name of 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol (CID 155143340) is 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol.
What is the SMILES notation for 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol?
The canonical SMILES for 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol is Oc1c(F)cc(C#Cc2ccc(N3CCCC3)cc2)cc1/C=N/OC1CC1.
What is the InChIKey of 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol?
The InChIKey is LPAKUFKEQPDNRS-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-21-14-17(13-18(22(21)26)15-24-27-20-9-10-20)4-3-16-5-7-19(8-6-16)25-11-1-2-12-25/h5-8,13-15,20,26H,1-2,9-12H2/b24-15+.
What are the key properties of 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol?
2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol has a molecular weight of 364.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-cyclopropyloxyiminomethyl]-6-fluoro-4-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenol is sourced from PubChem (CID 155143340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).