(Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine

C20H18FN3O3 — CID 134147631

IUPAC(Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine
SMILESCc1cc(/C=N\OCc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3/c1-14-11-17(15(2)23(14)19-9-5-18(21)6-10-19)12-22-27-13-16-3-7-20(8-4-16)24(25)26/h3-12H,13H2,1-2H3/b22-12-
InChIKeyRDMYSAKKIGGLQN-UUYOSTAYSA-N
MW367.38 g/mol
LogP4.69
Rot. Bonds6

About (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine

(Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine (PubChem CID 134147631) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine.

Molecular Properties

Compound Name(Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine
PubChem CID134147631
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name(Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine
SMILESCc1cc(/C=N\OCc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3/c1-14-11-17(15(2)23(14)19-9-5-18(21)6-10-19)12-22-27-13-16-3-7-20(8-4-16)24(25)26/h3-12H,13H2,1-2H3/b22-12-
InChIKeyRDMYSAKKIGGLQN-UUYOSTAYSA-N
XLogP4.69
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine?
The IUPAC name of (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine (CID 134147631) is (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine.
What is the SMILES notation for (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine?
The canonical SMILES for (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine is Cc1cc(/C=N\OCc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine?
The InChIKey is RDMYSAKKIGGLQN-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-14-11-17(15(2)23(14)19-9-5-18(21)6-10-19)12-22-27-13-16-3-7-20(8-4-16)24(25)26/h3-12H,13H2,1-2H3/b22-12-.
What are the key properties of (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine?
(Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine has a molecular weight of 367.38 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-nitrophenyl)methoxy]methanimine is sourced from PubChem (CID 134147631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).