(E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine

C21H20ClFN2O — CID 7348000

IUPAC(E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine
SMILESCCO/N=C(\C)c1cc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C21H20ClFN2O/c1-4-26-24-14(2)20-13-21(16-8-10-18(23)11-9-16)25(15(20)3)19-7-5-6-17(22)12-19/h5-13H,4H2,1-3H3/b24-14+
InChIKeyMMONQRUBGPYCOE-ZVHZXABRSA-N
MW370.86 g/mol
LogP6.01
Rot. Bonds5

About (E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine

(E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine (PubChem CID 7348000) has the molecular formula C21H20ClFN2O and a molecular weight of 370.86 g/mol. Its IUPAC name is (E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine.

Molecular Properties

Compound Name(E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine
PubChem CID7348000
Molecular FormulaC21H20ClFN2O
Molecular Weight370.86 g/mol
Exact Mass370.12
IUPAC Name(E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine
SMILESCCO/N=C(\C)c1cc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C21H20ClFN2O/c1-4-26-24-14(2)20-13-21(16-8-10-18(23)11-9-16)25(15(20)3)19-7-5-6-17(22)12-19/h5-13H,4H2,1-3H3/b24-14+
InChIKeyMMONQRUBGPYCOE-ZVHZXABRSA-N
XLogP6.01
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 56.01
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

1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
CID 71959683
(Z)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]ethanimine
CID 42796614
(E)-1-[5-(4-fluorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-prop-2-enoxyethanimine
CID 93116618
(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
2-[[(Z)-1-[5-(4-fluorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
CID 42796622
1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 71959675
(Z)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(2-fluorophenyl)methoxy]ethanimine
CID 42796575
(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 93116643
ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate
CID 7202178
(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-prop-2-enoxyethanimine
CID 7493194

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine?
The IUPAC name of (E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine (CID 7348000) is (E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine.
What is the SMILES notation for (E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine?
The canonical SMILES for (E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine is CCO/N=C(\C)c1cc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2)c1C.
What is the InChIKey of (E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine?
The InChIKey is MMONQRUBGPYCOE-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H20ClFN2O/c1-4-26-24-14(2)20-13-21(16-8-10-18(23)11-9-16)25(15(20)3)19-7-5-6-17(22)12-19/h5-13H,4H2,1-3H3/b24-14+.
What are the key properties of (E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine?
(E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine has a molecular weight of 370.86 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-ethoxyethanimine is sourced from PubChem (CID 7348000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).