5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile

C21H23FN4O2 — CID 178115676

IUPAC5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile
SMILESCN1CC(C#N)C1.[H]/N=C/C=C(/Oc1cccc(C)c1F)c1[nH]cc(C=O)c1C
InChIInChI=1S/C16H15FN2O2.C5H8N2/c1-10-4-3-5-13(15(10)17)21-14(6-7-18)16-11(2)12(9-20)8-19-16;1-7-3-5(2-6)4-7/h3-9,18-19H,1-2H3;5H,3-4H2,1H3/b14-6+,18-7+;
InChIKeyVMHGQEDLRQLADE-XVINUIPBSA-N
MW382.44 g/mol
LogP3.72
Rot. Bonds5

About 5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile

5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile (PubChem CID 178115676) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile.

Molecular Properties

Compound Name5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile
PubChem CID178115676
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile
SMILESCN1CC(C#N)C1.[H]/N=C/C=C(/Oc1cccc(C)c1F)c1[nH]cc(C=O)c1C
InChIInChI=1S/C16H15FN2O2.C5H8N2/c1-10-4-3-5-13(15(10)17)21-14(6-7-18)16-11(2)12(9-20)8-19-16;1-7-3-5(2-6)4-7/h3-9,18-19H,1-2H3;5H,3-4H2,1H3/b14-6+,18-7+;
InChIKeyVMHGQEDLRQLADE-XVINUIPBSA-N
XLogP3.72
TPSA92.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile?
The IUPAC name of 5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile (CID 178115676) is 5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile.
What is the SMILES notation for 5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile?
The canonical SMILES for 5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile is CN1CC(C#N)C1.[H]/N=C/C=C(/Oc1cccc(C)c1F)c1[nH]cc(C=O)c1C.
What is the InChIKey of 5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile?
The InChIKey is VMHGQEDLRQLADE-XVINUIPBSA-N. The full InChI is InChI=1S/C16H15FN2O2.C5H8N2/c1-10-4-3-5-13(15(10)17)21-14(6-7-18)16-11(2)12(9-20)8-19-16;1-7-3-5(2-6)4-7/h3-9,18-19H,1-2H3;5H,3-4H2,1H3/b14-6+,18-7+;.
What are the key properties of 5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile?
5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile has a molecular weight of 382.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile is sourced from PubChem (CID 178115676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).