ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate

C30H28ClN3O5 — CID 71604890

About ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate

ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate (PubChem CID 71604890) has the molecular formula C30H28ClN3O5 and a molecular weight of 546.02 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate
• PubChem CID: 71604890
• Molecular Formula: C30H28ClN3O5
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.17
• IUPAC Name: ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate
• SMILES: CCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1-c1cccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
• InChI: InChI=1S/C30H28ClN3O5/c1-3-38-30(35)27-20(2)39-29(21-7-9-23(31)10-8-21)28(27)22-5-4-6-26(19-22)33-17-15-32(16-18-33)24-11-13-25(14-12-24)34(36)37/h4-14,19H,3,15-18H2,1-2H3
• InChIKey: XRYWYZONJBPMPS-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 89.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate?

The IUPAC name of ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate (CID 71604890) is ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate.

What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate?

The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate is CCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1-c1cccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1.

What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate?

The InChIKey is XRYWYZONJBPMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O5/c1-3-38-30(35)27-20(2)39-29(21-7-9-23(31)10-8-21)28(27)22-5-4-6-26(19-22)33-17-15-32(16-18-33)24-11-13-25(14-12-24)34(36)37/h4-14,19H,3,15-18H2,1-2H3.

What are the key properties of ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate?

ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate has a molecular weight of 546.02 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate is sourced from PubChem (CID 71604890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).