N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide

C28H28FN5O5 — CID 19158938

About N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide

N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide (PubChem CID 19158938) has the molecular formula C28H28FN5O5 and a molecular weight of 533.56 g/mol. Its IUPAC name is N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
• PubChem CID: 19158938
• Molecular Formula: C28H28FN5O5
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.21
• IUPAC Name: N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
• SMILES: Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2
• InChI: InChI=1S/C28H28FN5O5/c1-18-26-22(30-31-25(35)17-19-9-11-20(12-10-19)34(37)38)6-4-8-24(26)39-27(18)28(36)33-15-13-32(14-16-33)23-7-3-2-5-21(23)29/h2-3,5,7,9-12H,4,6,8,13-17H2,1H3,(H,31,35)/b30-22+
• InChIKey: FHCXNBQRRASWFG-JBASAIQMSA-N
• XLogP: 4.00
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide?

The IUPAC name of N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide (CID 19158938) is N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide.

What is the SMILES notation for N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide?

The canonical SMILES for N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide is Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2.

What is the InChIKey of N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide?

The InChIKey is FHCXNBQRRASWFG-JBASAIQMSA-N. The full InChI is InChI=1S/C28H28FN5O5/c1-18-26-22(30-31-25(35)17-19-9-11-20(12-10-19)34(37)38)6-4-8-24(26)39-27(18)28(36)33-15-13-32(14-16-33)23-7-3-2-5-21(23)29/h2-3,5,7,9-12H,4,6,8,13-17H2,1H3,(H,31,35)/b30-22+.

What are the key properties of N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide?

N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide has a molecular weight of 533.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 19158938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).