N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine

C25H25FN2O — CID 143713342

IUPACN-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine
SMILESC=Cc1c(C(=C)c2cccc(CCc3ccccc3F)c2OCC)c[nH]c1N=C
InChIInChI=1S/C25H25FN2O/c1-5-20-22(16-28-25(20)27-4)17(3)21-12-9-11-19(24(21)29-6-2)15-14-18-10-7-8-13-23(18)26/h5,7-13,16,28H,1,3-4,6,14-15H2,2H3
InChIKeyWYWNLYBLEWCPIM-UHFFFAOYSA-N
MW388.49 g/mol
LogP6.37
Rot. Bonds9

About N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine

N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine (PubChem CID 143713342) has the molecular formula C25H25FN2O and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine.

Molecular Properties

Compound NameN-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine
PubChem CID143713342
Molecular FormulaC25H25FN2O
Molecular Weight388.49 g/mol
Exact Mass388.20
IUPAC NameN-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine
SMILESC=Cc1c(C(=C)c2cccc(CCc3ccccc3F)c2OCC)c[nH]c1N=C
InChIInChI=1S/C25H25FN2O/c1-5-20-22(16-28-25(20)27-4)17(3)21-12-9-11-19(24(21)29-6-2)15-14-18-10-7-8-13-23(18)26/h5,7-13,16,28H,1,3-4,6,14-15H2,2H3
InChIKeyWYWNLYBLEWCPIM-UHFFFAOYSA-N
XLogP6.37
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 27847921
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CID 14665558
1-[2-(2-fluorophenyl)ethyl]-4-methoxynaphthalene
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1,3,5-triethoxy-2-[2-(2-fluorophenyl)ethyl]benzene
CID 173219206
4-(2-fluorophenyl)butan-2-ol
CID 12618518
(NZ)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]hydroxylamine
CID 126080838
2-(3-bromo-2-ethoxyphenyl)ethanamine
CID 61391880
methyl 2-ethoxy-3-(hydroxymethyl)benzoate
CID 118269212
2-(1-ethoxyethenyl)-6-fluorobenzaldehyde
CID 165465626
(R)-[5-ethenyl-1-[(2-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 53377648
1-[(2-ethoxyphenoxy)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108877434

Frequently Asked Questions

What is the IUPAC name of N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine?
The IUPAC name of N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine (CID 143713342) is N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine.
What is the SMILES notation for N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine?
The canonical SMILES for N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine is C=Cc1c(C(=C)c2cccc(CCc3ccccc3F)c2OCC)c[nH]c1N=C.
What is the InChIKey of N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine?
The InChIKey is WYWNLYBLEWCPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O/c1-5-20-22(16-28-25(20)27-4)17(3)21-12-9-11-19(24(21)29-6-2)15-14-18-10-7-8-13-23(18)26/h5,7-13,16,28H,1,3-4,6,14-15H2,2H3.
What are the key properties of N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine?
N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine has a molecular weight of 388.49 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethenyl-4-[1-[2-ethoxy-3-[2-(2-fluorophenyl)ethyl]phenyl]ethenyl]-1H-pyrrol-2-yl]methanimine is sourced from PubChem (CID 143713342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).