[2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate

C30H40INO6 — CID 52949645

About [2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate

[2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 52949645) has the molecular formula C30H40INO6 and a molecular weight of 637.56 g/mol. Its IUPAC name is [2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate
• PubChem CID: 52949645
• Molecular Formula: C30H40INO6
• Molecular Weight: 637.56 g/mol
• Exact Mass: 637.19
• IUPAC Name: [2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate
• SMILES: COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(I)c1OC(C)=O
• InChI: InChI=1S/C30H40INO6/c1-19(33)38-27-24(31)14-21(15-25(27)36-8)16-26(34)32-17-22(18-37-28(35)30(5,6)7)13-20-9-11-23(12-10-20)29(2,3)4/h9-12,14-15,22H,13,16-18H2,1-8H3,(H,32,34)
• InChIKey: FEWALVDCMIKQBW-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate (CID 52949645) is [2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate is COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(I)c1OC(C)=O.

What is the InChIKey of [2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate?

The InChIKey is FEWALVDCMIKQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40INO6/c1-19(33)38-27-24(31)14-21(15-25(27)36-8)16-26(34)32-17-22(18-37-28(35)30(5,6)7)13-20-9-11-23(12-10-20)29(2,3)4/h9-12,14-15,22H,13,16-18H2,1-8H3,(H,32,34).

What are the key properties of [2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate?

[2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 637.56 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[2-(4-acetyloxy-3-iodo-5-methoxyphenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 52949645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).