(E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine

C26H21F3N2O — CID 93116599

IUPAC(E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine
SMILESC/C(=N\OCc1cccc(F)c1)c1cc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C26H21F3N2O/c1-17(30-32-16-19-4-3-5-23(29)14-19)25-15-26(20-6-8-21(27)9-7-20)31(18(25)2)24-12-10-22(28)11-13-24/h3-15H,16H2,1-2H3/b30-17+
InChIKeyGKKGELWVQXBLCN-OCSSWDANSA-N
MW434.46 g/mol
LogP6.81
Rot. Bonds6

About (E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine

(E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine (PubChem CID 93116599) has the molecular formula C26H21F3N2O and a molecular weight of 434.46 g/mol. Its IUPAC name is (E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine.

Molecular Properties

Compound Name(E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine
PubChem CID93116599
Molecular FormulaC26H21F3N2O
Molecular Weight434.46 g/mol
Exact Mass434.16
IUPAC Name(E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine
SMILESC/C(=N\OCc1cccc(F)c1)c1cc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C26H21F3N2O/c1-17(30-32-16-19-4-3-5-23(29)14-19)25-15-26(20-6-8-21(27)9-7-20)31(18(25)2)24-12-10-22(28)11-13-24/h3-15H,16H2,1-2H3/b30-17+
InChIKeyGKKGELWVQXBLCN-OCSSWDANSA-N
XLogP6.81
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3-fluorophenyl)methoxy]-1-[1-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanimine
CID 7249022
(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 93116643
3-[[(Z)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
CID 24718548
1-[5-(4-fluorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 71959673
1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
CID 71959683
(E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 93116593
(Z)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]ethanimine
CID 42796614
1-(2-methyl-1,5-diphenylpyrrol-3-yl)-N-[(4-methylphenyl)methoxy]ethanimine
CID 71958669
(E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine
CID 7348000
(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(2-fluorophenyl)methoxy]ethanimine
CID 42796575
(E)-1-[5-(4-fluorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-prop-2-enoxyethanimine
CID 93116618
1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine
CID 71959052

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine?
The IUPAC name of (E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine (CID 93116599) is (E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine.
What is the SMILES notation for (E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine?
The canonical SMILES for (E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine is C/C(=N\OCc1cccc(F)c1)c1cc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of (E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine?
The InChIKey is GKKGELWVQXBLCN-OCSSWDANSA-N. The full InChI is InChI=1S/C26H21F3N2O/c1-17(30-32-16-19-4-3-5-23(29)14-19)25-15-26(20-6-8-21(27)9-7-20)31(18(25)2)24-12-10-22(28)11-13-24/h3-15H,16H2,1-2H3/b30-17+.
What are the key properties of (E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine?
(E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine has a molecular weight of 434.46 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine is sourced from PubChem (CID 93116599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).