ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C32H23ClF3N3O6 — CID 154597234

About ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate

ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 154597234) has the molecular formula C32H23ClF3N3O6 and a molecular weight of 638.00 g/mol. Its IUPAC name is ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
• PubChem CID: 154597234
• Molecular Formula: C32H23ClF3N3O6
• Molecular Weight: 638.00 g/mol
• Exact Mass: 637.12
• IUPAC Name: ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(N2N=C(C(F)(F)F)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)Nc5cccc(OC)c5)c4)o3)C2=O)c1
• InChI: InChI=1S/C32H23ClF3N3O6/c1-3-44-31(42)19-6-4-8-21(14-19)39-30(41)25(28(38-39)32(34,35)36)17-23-11-13-27(45-23)18-10-12-26(33)24(15-18)29(40)37-20-7-5-9-22(16-20)43-2/h4-17H,3H2,1-2H3,(H,37,40)
• InChIKey: LBWNGEXXGSJFIU-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.00
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?

The IUPAC name of ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 154597234) is ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

What is the SMILES notation for ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?

The canonical SMILES for ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate is CCOC(=O)c1cccc(N2N=C(C(F)(F)F)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)Nc5cccc(OC)c5)c4)o3)C2=O)c1.

What is the InChIKey of ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?

The InChIKey is LBWNGEXXGSJFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClF3N3O6/c1-3-44-31(42)19-6-4-8-21(14-19)39-30(41)25(28(38-39)32(34,35)36)17-23-11-13-27(45-23)18-10-12-26(33)24(15-18)29(40)37-20-7-5-9-22(16-20)43-2/h4-17H,3H2,1-2H3,(H,37,40).

What are the key properties of ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate?

ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 638.00 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[5-[4-chloro-3-[(3-methoxyphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 154597234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).