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

C22H16F10INO3 — CID 58297506

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

methyl 3-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate (PubChem CID 58297506) has the molecular formula C22H16F10INO3 and a molecular weight of 659.26 g/mol. Its IUPAC name is methyl 3-[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-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate
• PubChem CID: 58297506
• Molecular Formula: C22H16F10INO3
• Molecular Weight: 659.26 g/mol
• Exact Mass: 659.00
• IUPAC Name: methyl 3-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate
• SMILES: COC(=O)CCNc1cccc(C(=O)Cc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C22H16F10INO3/c1-37-18(36)5-6-34-13-4-2-3-11(7-13)17(35)10-14-15(20(24,25)26)8-12(9-16(14)33)19(23,21(27,28)29)22(30,31)32/h2-4,7-9,34H,5-6,10H2,1H3
• InChIKey: IEHINQDQONRMQD-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.26
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
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-[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-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate (CID 58297506) is methyl 3-[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-[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-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate is COC(=O)CCNc1cccc(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-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate?

The InChIKey is IEHINQDQONRMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F10INO3/c1-37-18(36)5-6-34-13-4-2-3-11(7-13)17(35)10-14-15(20(24,25)26)8-12(9-16(14)33)19(23,21(27,28)29)22(30,31)32/h2-4,7-9,34H,5-6,10H2,1H3.

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

methyl 3-[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 659.26 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[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 58297506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).