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

C21H21FN2O2 — CID 134139853

IUPAC(Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine
SMILESCOc1ccc(CO/N=C\c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C21H21FN2O2/c1-15-12-18(16(2)24(15)20-8-6-19(22)7-9-20)13-23-26-14-17-4-10-21(25-3)11-5-17/h4-13H,14H2,1-3H3/b23-13-
InChIKeyHOTZMSGVIKNZET-QRVIBDJDSA-N
MW352.41 g/mol
LogP4.79
Rot. Bonds6

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

(Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine (PubChem CID 134139853) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine.

Molecular Properties

Compound Name(Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine
PubChem CID134139853
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name(Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine
SMILESCOc1ccc(CO/N=C\c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C21H21FN2O2/c1-15-12-18(16(2)24(15)20-8-6-19(22)7-9-20)13-23-26-14-17-4-10-21(25-3)11-5-17/h4-13H,14H2,1-3H3/b23-13-
InChIKeyHOTZMSGVIKNZET-QRVIBDJDSA-N
XLogP4.79
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-methoxyphenyl)methoxy]methanimine?
The IUPAC name of (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine (CID 134139853) is (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine.
What is the SMILES notation for (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine?
The canonical SMILES for (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine is COc1ccc(CO/N=C\c2cc(C)n(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine?
The InChIKey is HOTZMSGVIKNZET-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-15-12-18(16(2)24(15)20-8-6-19(22)7-9-20)13-23-26-14-17-4-10-21(25-3)11-5-17/h4-13H,14H2,1-3H3/b23-13-.
What are the key properties of (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine?
(Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine has a molecular weight of 352.41 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(4-methoxyphenyl)methoxy]methanimine is sourced from PubChem (CID 134139853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).