N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine

C31H25N3O3 — CID 94845739

IUPACN-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
SMILESCCOc1ccccc1/N=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIInChI=1S/C31H25N3O3/c1-2-37-30-16-10-9-15-28(30)32-22-25-21-29(23-11-5-3-6-12-23)33(31(25)24-13-7-4-8-14-24)26-17-19-27(20-18-26)34(35)36/h3-22H,2H2,1H3/b32-22+
InChIKeyDPKXOVJGCKGACS-WEMUVCOSSA-N
MW487.56 g/mol
LogP7.87
Rot. Bonds8

About N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine

N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine (PubChem CID 94845739) has the molecular formula C31H25N3O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
PubChem CID94845739
Molecular FormulaC31H25N3O3
Molecular Weight487.56 g/mol
Exact Mass487.19
IUPAC NameN-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
SMILESCCOc1ccccc1/N=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIInChI=1S/C31H25N3O3/c1-2-37-30-16-10-9-15-28(30)32-22-25-21-29(23-11-5-3-6-12-23)33(31(25)24-13-7-4-8-14-24)26-17-19-27(20-18-26)34(35)36/h3-22H,2H2,1H3/b32-22+
InChIKeyDPKXOVJGCKGACS-WEMUVCOSSA-N
XLogP7.87
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
CID 94845742
1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
CID 124543894
1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 94845758
2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
CID 98114987
N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3701081
(4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide
CID 98112576
N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211165
ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate
CID 39373772
4-[(2-ethoxyphenyl)iminomethyl]-2-nitrophenol
CID 137050265
4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate
CID 7072618
2-[[2-[2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]-4-nitrophenol
CID 3429758
(5Z)-5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2180029

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine?
The IUPAC name of N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine (CID 94845739) is N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine.
What is the SMILES notation for N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine?
The canonical SMILES for N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine is CCOc1ccccc1/N=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1.
What is the InChIKey of N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine?
The InChIKey is DPKXOVJGCKGACS-WEMUVCOSSA-N. The full InChI is InChI=1S/C31H25N3O3/c1-2-37-30-16-10-9-15-28(30)32-22-25-21-29(23-11-5-3-6-12-23)33(31(25)24-13-7-4-8-14-24)26-17-19-27(20-18-26)34(35)36/h3-22H,2H2,1H3/b32-22+.
What are the key properties of N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine?
N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine has a molecular weight of 487.56 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine is sourced from PubChem (CID 94845739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).