dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate

C22H18ClF16NO5S — CID 3502875

About dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate

dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3502875) has the molecular formula C22H18ClF16NO5S and a molecular weight of 747.88 g/mol. Its IUPAC name is dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 3502875
• Molecular Formula: C22H18ClF16NO5S
• Molecular Weight: 747.88 g/mol
• Exact Mass: 747.03
• IUPAC Name: dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: Cc1c(C(=O)OC(C)C)sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c1C(=O)OC(C)C
• InChI: InChI=1S/C22H18ClF16NO5S/c1-6(2)44-12(41)9-8(5)10(13(42)45-7(3)4)46-11(9)40-14(43)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(23,38)39/h6-7H,1-5H3,(H,40,43)
• InChIKey: ZYOUPYZWOZRRAQ-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.88
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 3502875) is dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c1C(=O)OC(C)C.

What is the InChIKey of dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is ZYOUPYZWOZRRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF16NO5S/c1-6(2)44-12(41)9-8(5)10(13(42)45-7(3)4)46-11(9)40-14(43)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(23,38)39/h6-7H,1-5H3,(H,40,43).

What are the key properties of dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate?

dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 747.88 g/mol, XLogP of 8.40, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3502875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).