methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate

C29H20F10INO4 — CID 58297528

About methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate

methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate (PubChem CID 58297528) has the molecular formula C29H20F10INO4 and a molecular weight of 763.37 g/mol. Its IUPAC name is methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate
• PubChem CID: 58297528
• Molecular Formula: C29H20F10INO4
• Molecular Weight: 763.37 g/mol
• Exact Mass: 763.03
• IUPAC Name: methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate
• SMILES: COC(=O)CCN(C(=O)c1ccccc1)c1cccc(C(=O)Cc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C29H20F10INO4/c1-45-24(43)10-11-41(25(44)16-6-3-2-4-7-16)19-9-5-8-17(12-19)23(42)15-20-21(27(31,32)33)13-18(14-22(20)40)26(30,28(34,35)36)29(37,38)39/h2-9,12-14H,10-11,15H2,1H3
• InChIKey: XJYCIJIYCKANRK-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.37
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate?

The IUPAC name of methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate (CID 58297528) is methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate.

What is the SMILES notation for methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate?

The canonical SMILES for methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate is COC(=O)CCN(C(=O)c1ccccc1)c1cccc(C(=O)Cc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1.

What is the InChIKey of methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate?

The InChIKey is XJYCIJIYCKANRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F10INO4/c1-45-24(43)10-11-41(25(44)16-6-3-2-4-7-16)19-9-5-8-17(12-19)23(42)15-20-21(27(31,32)33)13-18(14-22(20)40)26(30,28(34,35)36)29(37,38)39/h2-9,12-14H,10-11,15H2,1H3.

What are the key properties of methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate?

methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate has a molecular weight of 763.37 g/mol, XLogP of 8.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate is sourced from PubChem (CID 58297528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).