(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine

C29H27F3N2O3 — CID 42796568

IUPAC(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCOc1cccc(-c2cc(/C(C)=N\OCc3cccc(C(F)(F)F)c3)c(C)n2-c2cccc(OC)c2)c1
InChIInChI=1S/C29H27F3N2O3/c1-19(33-37-18-21-8-5-10-23(14-21)29(30,31)32)27-17-28(22-9-6-12-25(15-22)35-3)34(20(27)2)24-11-7-13-26(16-24)36-4/h5-17H,18H2,1-4H3/b33-19-
InChIKeyCFIJGAGBWVOJEV-APTWKGOFSA-N
MW508.54 g/mol
LogP7.43
Rot. Bonds8

About (Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine

(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine (PubChem CID 42796568) has the molecular formula C29H27F3N2O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is (Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine.

Molecular Properties

Compound Name(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
PubChem CID42796568
Molecular FormulaC29H27F3N2O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC Name(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCOc1cccc(-c2cc(/C(C)=N\OCc3cccc(C(F)(F)F)c3)c(C)n2-c2cccc(OC)c2)c1
InChIInChI=1S/C29H27F3N2O3/c1-19(33-37-18-21-8-5-10-23(14-21)29(30,31)32)27-17-28(22-9-6-12-25(15-22)35-3)34(20(27)2)24-11-7-13-26(16-24)36-4/h5-17H,18H2,1-4H3/b33-19-
InChIKeyCFIJGAGBWVOJEV-APTWKGOFSA-N
XLogP7.43
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-(3-methoxyphenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 42796548
1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 71958797
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-(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 71959675
(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(2-methylphenyl)methoxy]ethanimine
CID 42796566
(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(4-methylphenyl)methoxy]ethanimine
CID 93116580
(E)-1-[1-(2-fluorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 93116593
N-(1,3-benzodioxol-5-ylmethoxy)-1-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethanimine
CID 71959665
1-[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-N-[(3-methoxyphenyl)methoxy]ethanimine
CID 71959052
methyl 4-[[(E)-1-[5-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethylideneamino]oxymethyl]benzoate
CID 93116586
(E)-1-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[(3-methylphenyl)methoxy]ethanimine
CID 93116643
(Z)-1-[1-(3-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]ethanimine
CID 42796614

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The IUPAC name of (Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine (CID 42796568) is (Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine.
What is the SMILES notation for (Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The canonical SMILES for (Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine is COc1cccc(-c2cc(/C(C)=N\OCc3cccc(C(F)(F)F)c3)c(C)n2-c2cccc(OC)c2)c1.
What is the InChIKey of (Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The InChIKey is CFIJGAGBWVOJEV-APTWKGOFSA-N. The full InChI is InChI=1S/C29H27F3N2O3/c1-19(33-37-18-21-8-5-10-23(14-21)29(30,31)32)27-17-28(22-9-6-12-25(15-22)35-3)34(20(27)2)24-11-7-13-26(16-24)36-4/h5-17H,18H2,1-4H3/b33-19-.
What are the key properties of (Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine?
(Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine has a molecular weight of 508.54 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1,5-bis(3-methoxyphenyl)-2-methylpyrrol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methoxy]ethanimine is sourced from PubChem (CID 42796568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).