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

C28H27FN2O2 — CID 93116643

IUPAC(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
SMILESCOc1ccc(-n2c(-c3ccc(F)cc3)cc(/C(C)=N/OCc3cccc(C)c3)c2C)cc1
InChIInChI=1S/C28H27FN2O2/c1-19-6-5-7-22(16-19)18-33-30-20(2)27-17-28(23-8-10-24(29)11-9-23)31(21(27)3)25-12-14-26(32-4)15-13-25/h5-17H,18H2,1-4H3/b30-20+
InChIKeyGQUROSNYZSBDAY-TWKHWXDSSA-N
MW442.53 g/mol
LogP6.85
Rot. Bonds7

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

(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine (PubChem CID 93116643) has the molecular formula C28H27FN2O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is (E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine.

Molecular Properties

Compound Name(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
PubChem CID93116643
Molecular FormulaC28H27FN2O2
Molecular Weight442.53 g/mol
Exact Mass442.21
IUPAC Name(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
SMILESCOc1ccc(-n2c(-c3ccc(F)cc3)cc(/C(C)=N/OCc3cccc(C)c3)c2C)cc1
InChIInChI=1S/C28H27FN2O2/c1-19-6-5-7-22(16-19)18-33-30-20(2)27-17-28(23-8-10-24(29)11-9-23)31(21(27)3)25-12-14-26(32-4)15-13-25/h5-17H,18H2,1-4H3/b30-20+
InChIKeyGQUROSNYZSBDAY-TWKHWXDSSA-N
XLogP6.85
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-[[(Z)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzonitrile
CID 24718548
(E)-1-[1,5-bis(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]ethanimine
CID 93116599
(Z)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]ethanimine
CID 42796614
(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
CID 93116580
1-[5-(4-fluorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 71959673
1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine
CID 71959052
1-[1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 71959675
1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
CID 71959683
(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-prop-2-enoxyethanimine
CID 7493194
(E)-N-[(3-fluorophenyl)methoxy]-1-[1-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanimine
CID 7249022
1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 71958797
(E)-1-[5-(4-fluorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-prop-2-enoxyethanimine
CID 93116618

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine?
The IUPAC name of (E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine (CID 93116643) is (E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine.
What is the SMILES notation for (E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine?
The canonical SMILES for (E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine is COc1ccc(-n2c(-c3ccc(F)cc3)cc(/C(C)=N/OCc3cccc(C)c3)c2C)cc1.
What is the InChIKey of (E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine?
The InChIKey is GQUROSNYZSBDAY-TWKHWXDSSA-N. The full InChI is InChI=1S/C28H27FN2O2/c1-19-6-5-7-22(16-19)18-33-30-20(2)27-17-28(23-8-10-24(29)11-9-23)31(21(27)3)25-12-14-26(32-4)15-13-25/h5-17H,18H2,1-4H3/b30-20+.
What are the key properties of (E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine?
(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine has a molecular weight of 442.53 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine is sourced from PubChem (CID 93116643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).