4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C31H29ClN2O8 — CID 126199989

About 4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126199989) has the molecular formula C31H29ClN2O8 and a molecular weight of 593.03 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126199989
• Molecular Formula: C31H29ClN2O8
• Molecular Weight: 593.03 g/mol
• Exact Mass: 592.16
• IUPAC Name: 4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(Cl)c3)C2=O)cc1OCC
• InChI: InChI=1S/C31H29ClN2O8/c1-3-13-41-26-12-8-21(16-27(26)40-4-2)17-34-29(36)23(28(35)33-31(34)39)14-20-7-11-25(24(32)15-20)42-18-19-5-9-22(10-6-19)30(37)38/h5-12,14-16H,3-4,13,17-18H2,1-2H3,(H,37,38)(H,33,35,39)/b23-14+
• InChIKey: LNDRCLJWUADLFD-OEAKJJBVSA-N
• XLogP: 5.47
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.03
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126199989) is 4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(Cl)c3)C2=O)cc1OCC.

What is the InChIKey of 4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is LNDRCLJWUADLFD-OEAKJJBVSA-N. The full InChI is InChI=1S/C31H29ClN2O8/c1-3-13-41-26-12-8-21(16-27(26)40-4-2)17-34-29(36)23(28(35)33-31(34)39)14-20-7-11-25(24(32)15-20)42-18-19-5-9-22(10-6-19)30(37)38/h5-12,14-16H,3-4,13,17-18H2,1-2H3,(H,37,38)(H,33,35,39)/b23-14+.

What are the key properties of 4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 593.03 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126199989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).