2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide

C26H21F7N4O3 — CID 19161009

About 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide (PubChem CID 19161009) has the molecular formula C26H21F7N4O3 and a molecular weight of 570.47 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide
• PubChem CID: 19161009
• Molecular Formula: C26H21F7N4O3
• Molecular Weight: 570.47 g/mol
• Exact Mass: 570.15
• IUPAC Name: 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide
• SMILES: Cc1c(C(=O)NN(c2ccccc2)c2ccccc2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
• InChI: InChI=1S/C26H21F7N4O3/c1-15-20-18(34-35-23(39)24(27,28)25(29,30)26(31,32)33)13-8-14-19(20)40-21(15)22(38)36-37(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12H,8,13-14H2,1H3,(H,35,39)(H,36,38)/b34-18+
• InChIKey: MSLASNRKRLEAMP-FABQOPTDSA-N
• XLogP: 6.06
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.47
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?

The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide (CID 19161009) is 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide.

What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?

The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide is Cc1c(C(=O)NN(c2ccccc2)c2ccccc2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2.

What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?

The InChIKey is MSLASNRKRLEAMP-FABQOPTDSA-N. The full InChI is InChI=1S/C26H21F7N4O3/c1-15-20-18(34-35-23(39)24(27,28)25(29,30)26(31,32)33)13-8-14-19(20)40-21(15)22(38)36-37(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12H,8,13-14H2,1H3,(H,35,39)(H,36,38)/b34-18+.

What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide?

2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide has a molecular weight of 570.47 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide is sourced from PubChem (CID 19161009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).