ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

C30H25ClFNO6S — CID 135518900

About ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 135518900) has the molecular formula C30H25ClFNO6S and a molecular weight of 582.05 g/mol. Its IUPAC name is ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 135518900
• Molecular Formula: C30H25ClFNO6S
• Molecular Weight: 582.05 g/mol
• Exact Mass: 581.11
• IUPAC Name: ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)C(=Cc2ccc(OCc3ccc(F)cc3)c(OCC)c2)S/C1=N\C(=O)c1ccccc1Cl
• InChI: InChI=1S/C30H25ClFNO6S/c1-3-37-24-15-19(11-14-23(24)39-17-18-9-12-20(32)13-10-18)16-25-27(34)26(30(36)38-4-2)29(40-25)33-28(35)21-7-5-6-8-22(21)31/h5-16,34H,3-4,17H2,1-2H3/b25-16?,33-29-
• InChIKey: LWTVVGAULVQUHU-AESNZYQMSA-N
• XLogP: 7.16
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.05
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 135518900) is ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(OCc3ccc(F)cc3)c(OCC)c2)S/C1=N\C(=O)c1ccccc1Cl.

What is the InChIKey of ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The InChIKey is LWTVVGAULVQUHU-AESNZYQMSA-N. The full InChI is InChI=1S/C30H25ClFNO6S/c1-3-37-24-15-19(11-14-23(24)39-17-18-9-12-20(32)13-10-18)16-25-27(34)26(30(36)38-4-2)29(40-25)33-28(35)21-7-5-6-8-22(21)31/h5-16,34H,3-4,17H2,1-2H3/b25-16?,33-29-.

What are the key properties of ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 582.05 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-chlorobenzoyl)imino-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135518900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).