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

C31H29IN2O9 — CID 126129113

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

4-[[2-iodo-6-methoxy-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126129113) has the molecular formula C31H29IN2O9 and a molecular weight of 700.48 g/mol. Its IUPAC name is 4-[[2-iodo-6-methoxy-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-iodo-6-methoxy-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126129113
• Molecular Formula: C31H29IN2O9
• Molecular Weight: 700.48 g/mol
• Exact Mass: 700.09
• IUPAC Name: 4-[[2-iodo-6-methoxy-4-[(E)-[1-[(3-methoxy-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\c3cc(I)c(OCc4ccc(C(=O)O)cc4)c(OC)c3)C2=O)cc1OC
• InChI: InChI=1S/C31H29IN2O9/c1-4-11-42-24-10-7-19(14-25(24)40-2)16-34-29(36)22(28(35)33-31(34)39)12-20-13-23(32)27(26(15-20)41-3)43-17-18-5-8-21(9-6-18)30(37)38/h5-10,12-15H,4,11,16-17H2,1-3H3,(H,37,38)(H,33,35,39)/b22-12+
• InChIKey: BVKRXJFYGVKWQG-WSDLNYQXSA-N
• XLogP: 5.04
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.48
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-6-methoxy-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-iodo-6-methoxy-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126129113) is 4-[[2-iodo-6-methoxy-4-[(E)-[1-[(3-methoxy-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-iodo-6-methoxy-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-iodo-6-methoxy-4-[(E)-[1-[(3-methoxy-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\c3cc(I)c(OCc4ccc(C(=O)O)cc4)c(OC)c3)C2=O)cc1OC.

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

The InChIKey is BVKRXJFYGVKWQG-WSDLNYQXSA-N. The full InChI is InChI=1S/C31H29IN2O9/c1-4-11-42-24-10-7-19(14-25(24)40-2)16-34-29(36)22(28(35)33-31(34)39)12-20-13-23(32)27(26(15-20)41-3)43-17-18-5-8-21(9-6-18)30(37)38/h5-10,12-15H,4,11,16-17H2,1-3H3,(H,37,38)(H,33,35,39)/b22-12+.

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

4-[[2-iodo-6-methoxy-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 700.48 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-iodo-6-methoxy-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126129113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).