1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine

C27H24ClFN2O — CID 71959683

IUPAC1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
SMILESCC(=NOCc1ccc(C)cc1)c1cc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C27H24ClFN2O/c1-18-7-9-21(10-8-18)17-32-30-19(2)26-16-27(22-11-13-24(29)14-12-22)31(20(26)3)25-6-4-5-23(28)15-25/h4-16H,17H2,1-3H3
InChIKeyYGLPOLQVSWXJMA-UHFFFAOYSA-N
MW446.95 g/mol
LogP7.49
Rot. Bonds6

About 1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine

1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine (PubChem CID 71959683) has the molecular formula C27H24ClFN2O and a molecular weight of 446.95 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
PubChem CID71959683
Molecular FormulaC27H24ClFN2O
Molecular Weight446.95 g/mol
Exact Mass446.16
IUPAC Name1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
SMILESCC(=NOCc1ccc(C)cc1)c1cc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C27H24ClFN2O/c1-18-7-9-21(10-8-18)17-32-30-19(2)26-16-27(22-11-13-24(29)14-12-22)31(20(26)3)25-6-4-5-23(28)15-25/h4-16H,17H2,1-3H3
InChIKeyYGLPOLQVSWXJMA-UHFFFAOYSA-N
XLogP7.49
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 57.49
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

(Z)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]ethanimine
CID 42796614
(E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine
CID 7348000
1-(2-methyl-1,5-diphenylpyrrol-3-yl)-N-[(4-methylphenyl)methoxy]ethanimine
CID 71958669
(E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine
CID 93116599
1-[5-(4-fluorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 71959673
(E)-N-[(3-fluorophenyl)methoxy]-1-[1-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanimine
CID 7249022
1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 71959675
(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 93116643
(E)-1-[5-(4-fluorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-prop-2-enoxyethanimine
CID 93116618
(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
CID 93116580
2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
CID 42796622
(E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 93116593

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine?
The IUPAC name of 1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine (CID 71959683) is 1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine?
The canonical SMILES for 1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine is CC(=NOCc1ccc(C)cc1)c1cc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2)c1C.
What is the InChIKey of 1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine?
The InChIKey is YGLPOLQVSWXJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O/c1-18-7-9-21(10-8-18)17-32-30-19(2)26-16-27(22-11-13-24(29)14-12-22)31(20(26)3)25-6-4-5-23(28)15-25/h4-16H,17H2,1-3H3.
What are the key properties of 1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine?
1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine has a molecular weight of 446.95 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine is sourced from PubChem (CID 71959683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).