(E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile

C24H18F2N2O4 — CID 6216238

About (E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile

(E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile (PubChem CID 6216238) has the molecular formula C24H18F2N2O4 and a molecular weight of 436.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
• PubChem CID: 6216238
• Molecular Formula: C24H18F2N2O4
• Molecular Weight: 436.41 g/mol
• Exact Mass: 436.12
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
• SMILES: Cc1cc(C(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C24H18F2N2O4/c1-14-9-20(15(2)28(14)18-4-6-19(7-5-18)32-24(25)26)23(29)17(12-27)10-16-3-8-21-22(11-16)31-13-30-21/h3-11,24H,13H2,1-2H3/b17-10+
• InChIKey: JLVJIBCBPJWRET-LICLKQGHSA-N
• XLogP: 5.21
• TPSA: 73.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.41
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile (CID 6216238) is (E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile is Cc1cc(C(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(OC(F)F)cc1.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?

The InChIKey is JLVJIBCBPJWRET-LICLKQGHSA-N. The full InChI is InChI=1S/C24H18F2N2O4/c1-14-9-20(15(2)28(14)18-4-6-19(7-5-18)32-24(25)26)23(29)17(12-27)10-16-3-8-21-22(11-16)31-13-30-21/h3-11,24H,13H2,1-2H3/b17-10+.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?

(E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile has a molecular weight of 436.41 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 6216238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).