1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one

C22H17BF2N2O2S — CID 89099630

IUPAC1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one
SMILESCC(=O)COc1ccc(C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
InChIInChI=1S/C22H17BF2N2O2S/c1-15(28)14-29-19-8-4-16(5-9-19)20-10-6-17(26-20)13-18-7-11-21(27(18)23(24)25)22-3-2-12-30-22/h2-13H,14H2,1H3/b17-13-
InChIKeyYVSGGZDOYHRMHA-LGMDPLHJSA-N
MW422.27 g/mol
LogP5.36
Rot. Bonds7

About 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one

1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one (PubChem CID 89099630) has the molecular formula C22H17BF2N2O2S and a molecular weight of 422.27 g/mol. Its IUPAC name is 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one
PubChem CID89099630
Molecular FormulaC22H17BF2N2O2S
Molecular Weight422.27 g/mol
Exact Mass422.11
IUPAC Name1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one
SMILESCC(=O)COc1ccc(C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
InChIInChI=1S/C22H17BF2N2O2S/c1-15(28)14-29-19-8-4-16(5-9-19)20-10-6-17(26-20)13-18-7-11-21(27(18)23(24)25)22-3-2-12-30-22/h2-13H,14H2,1H3/b17-13-
InChIKeyYVSGGZDOYHRMHA-LGMDPLHJSA-N
XLogP5.36
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.27
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one?
The IUPAC name of 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one (CID 89099630) is 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one.
What is the SMILES notation for 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one?
The canonical SMILES for 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one is CC(=O)COc1ccc(C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1.
What is the InChIKey of 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one?
The InChIKey is YVSGGZDOYHRMHA-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H17BF2N2O2S/c1-15(28)14-29-19-8-4-16(5-9-19)20-10-6-17(26-20)13-18-7-11-21(27(18)23(24)25)22-3-2-12-30-22/h2-13H,14H2,1H3/b17-13-.
What are the key properties of 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one?
1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one has a molecular weight of 422.27 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one is sourced from PubChem (CID 89099630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).