2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide

C30H30BF2N3O3S — CID 58763870

IUPAC2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide
SMILESCC(=O)CCCCCNC(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
InChIInChI=1S/C30H30BF2N3O3S/c1-22(37)6-3-2-4-18-34-30(38)21-39-27-15-9-23(10-16-27)8-11-24-12-13-25(35-24)20-26-14-17-28(36(26)31(32)33)29-7-5-19-40-29/h5,7-17,19-20H,2-4,6,18,21H2,1H3,(H,34,38)/b11-8+,25-20-
InChIKeyPYEVSNKHXKVQPB-ARIWRGJYSA-N
MW561.46 g/mol
LogP6.70
Rot. Bonds14

About 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide

2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide (PubChem CID 58763870) has the molecular formula C30H30BF2N3O3S and a molecular weight of 561.46 g/mol. Its IUPAC name is 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide
PubChem CID58763870
Molecular FormulaC30H30BF2N3O3S
Molecular Weight561.46 g/mol
Exact Mass561.21
IUPAC Name2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide
SMILESCC(=O)CCCCCNC(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
InChIInChI=1S/C30H30BF2N3O3S/c1-22(37)6-3-2-4-18-34-30(38)21-39-27-15-9-23(10-16-27)8-11-24-12-13-25(35-24)20-26-14-17-28(36(26)31(32)33)29-7-5-19-40-29/h5,7-17,19-20H,2-4,6,18,21H2,1H3,(H,34,38)/b11-8+,25-20-
InChIKeyPYEVSNKHXKVQPB-ARIWRGJYSA-N
XLogP6.70
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.46
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide?
The IUPAC name of 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide (CID 58763870) is 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide?
The canonical SMILES for 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide is CC(=O)CCCCCNC(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide?
The InChIKey is PYEVSNKHXKVQPB-ARIWRGJYSA-N. The full InChI is InChI=1S/C30H30BF2N3O3S/c1-22(37)6-3-2-4-18-34-30(38)21-39-27-15-9-23(10-16-27)8-11-24-12-13-25(35-24)20-26-14-17-28(36(26)31(32)33)29-7-5-19-40-29/h5,7-17,19-20H,2-4,6,18,21H2,1H3,(H,34,38)/b11-8+,25-20-.
What are the key properties of 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide?
2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide has a molecular weight of 561.46 g/mol, XLogP of 6.70, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-(6-oxoheptyl)acetamide is sourced from PubChem (CID 58763870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).