1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one

C24H21BF2N2O2S — CID 59832151

IUPAC1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one
SMILESCC(C)C(=O)COc1ccc(C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
InChIInChI=1S/C24H21BF2N2O2S/c1-16(2)23(30)15-31-20-9-5-17(6-10-20)21-11-7-18(28-21)14-19-8-12-22(29(19)25(26)27)24-4-3-13-32-24/h3-14,16H,15H2,1-2H3/b18-14-
InChIKeyAGITVVLTARMRRJ-JXAWBTAJSA-N
MW450.32 g/mol
LogP5.99
Rot. Bonds8

About 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one

1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one (PubChem CID 59832151) has the molecular formula C24H21BF2N2O2S and a molecular weight of 450.32 g/mol. Its IUPAC name is 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one
PubChem CID59832151
Molecular FormulaC24H21BF2N2O2S
Molecular Weight450.32 g/mol
Exact Mass450.14
IUPAC Name1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one
SMILESCC(C)C(=O)COc1ccc(C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
InChIInChI=1S/C24H21BF2N2O2S/c1-16(2)23(30)15-31-20-9-5-17(6-10-20)21-11-7-18(28-21)14-19-8-12-22(29(19)25(26)27)24-4-3-13-32-24/h3-14,16H,15H2,1-2H3/b18-14-
InChIKeyAGITVVLTARMRRJ-JXAWBTAJSA-N
XLogP5.99
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.99
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]-3-methylbutan-2-one?
The IUPAC name of 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one (CID 59832151) is 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-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]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one is CC(C)C(=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]-3-methylbutan-2-one?
The InChIKey is AGITVVLTARMRRJ-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H21BF2N2O2S/c1-16(2)23(30)15-31-20-9-5-17(6-10-20)21-11-7-18(28-21)14-19-8-12-22(29(19)25(26)27)24-4-3-13-32-24/h3-14,16H,15H2,1-2H3/b18-14-.
What are the key properties of 1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one?
1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one has a molecular weight of 450.32 g/mol, XLogP of 5.99, 8 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]-3-methylbutan-2-one is sourced from PubChem (CID 59832151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).