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

C34H27ClIN3O7 — CID 126267648

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

N-(3-chloro-4-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126267648) has the molecular formula C34H27ClIN3O7 and a molecular weight of 751.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2-iodo-6-methoxy-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-iodo-6-methoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126267648
• Molecular Formula: C34H27ClIN3O7
• Molecular Weight: 751.96 g/mol
• Exact Mass: 751.06
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C34H27ClIN3O7/c1-20-8-9-23(17-27(20)35)37-30(40)19-46-31-28(36)15-22(16-29(31)44-2)14-26-32(41)38-34(43)39(33(26)42)24-10-12-25(13-11-24)45-18-21-6-4-3-5-7-21/h3-17H,18-19H2,1-2H3,(H,37,40)(H,38,41,43)/b26-14-
• InChIKey: CIYPFKGDJFODCQ-WGARJPEWSA-N
• XLogP: 6.52
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.96
LogP ≤ 5	6.52
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-iodo-6-methoxy-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-iodo-6-methoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126267648) is N-(3-chloro-4-methylphenyl)-2-[2-iodo-6-methoxy-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-iodo-6-methoxy-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-iodo-6-methoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is COc1cc(/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-iodo-6-methoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is CIYPFKGDJFODCQ-WGARJPEWSA-N. The full InChI is InChI=1S/C34H27ClIN3O7/c1-20-8-9-23(17-27(20)35)37-30(40)19-46-31-28(36)15-22(16-29(31)44-2)14-26-32(41)38-34(43)39(33(26)42)24-10-12-25(13-11-24)45-18-21-6-4-3-5-7-21/h3-17H,18-19H2,1-2H3,(H,37,40)(H,38,41,43)/b26-14-.

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

N-(3-chloro-4-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 751.96 g/mol, XLogP of 6.52, 10 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-iodo-6-methoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126267648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).