4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid

C32H29NO8S — CID 137022985

About 4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 137022985) has the molecular formula C32H29NO8S and a molecular weight of 587.65 g/mol. Its IUPAC name is 4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 137022985
• Molecular Formula: C32H29NO8S
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.16
• IUPAC Name: 4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)S/C1=N\C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H29NO8S/c1-4-39-25-16-21(10-15-24(25)41-18-20-8-13-23(14-9-20)31(36)37)17-26-28(34)27(32(38)40-5-2)30(42-26)33-29(35)22-11-6-19(3)7-12-22/h6-17,34H,4-5,18H2,1-3H3,(H,36,37)/b26-17-,33-30-
• InChIKey: BQLKORALRFPJAF-PEBYHUBMSA-N
• XLogP: 6.37
• TPSA: 131.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 137022985) is 4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)S/C1=N\C(=O)c1ccc(C)cc1.

What is the InChIKey of 4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is BQLKORALRFPJAF-PEBYHUBMSA-N. The full InChI is InChI=1S/C32H29NO8S/c1-4-39-25-16-21(10-15-24(25)41-18-20-8-13-23(14-9-20)31(36)37)17-26-28(34)27(32(38)40-5-2)30(42-26)33-29(35)22-11-6-19(3)7-12-22/h6-17,34H,4-5,18H2,1-3H3,(H,36,37)/b26-17-,33-30-.

What are the key properties of 4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 587.65 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 137022985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).