N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

C35H29ClIN3O7 — CID 126269427

About N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126269427) has the molecular formula C35H29ClIN3O7 and a molecular weight of 765.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126269427
• Molecular Formula: C35H29ClIN3O7
• Molecular Weight: 765.99 g/mol
• Exact Mass: 765.07
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C35H29ClIN3O7/c1-3-45-30-17-23(16-29(37)32(30)47-20-31(41)38-24-10-9-21(2)28(36)18-24)15-27-33(42)39-35(44)40(34(27)43)25-11-13-26(14-12-25)46-19-22-7-5-4-6-8-22/h4-18H,3,19-20H2,1-2H3,(H,38,41)(H,39,42,44)/b27-15-
• InChIKey: KGEBLNABFJTLDC-DICXZTSXSA-N
• XLogP: 6.91
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.99
LogP ≤ 5	6.91
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': '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 N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126269427) is N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is KGEBLNABFJTLDC-DICXZTSXSA-N. The full InChI is InChI=1S/C35H29ClIN3O7/c1-3-45-30-17-23(16-29(37)32(30)47-20-31(41)38-24-10-9-21(2)28(36)18-24)15-27-33(42)39-35(44)40(34(27)43)25-11-13-26(14-12-25)46-19-22-7-5-4-6-8-22/h4-18H,3,19-20H2,1-2H3,(H,38,41)(H,39,42,44)/b27-15-.

What are the key properties of N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 765.99 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126269427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).