ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate

C25H24F3NO5S — CID 87955443

About ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate

ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate (PubChem CID 87955443) has the molecular formula C25H24F3NO5S and a molecular weight of 507.53 g/mol. Its IUPAC name is ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate
• PubChem CID: 87955443
• Molecular Formula: C25H24F3NO5S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.13
• IUPAC Name: ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate
• SMILES: C=C(C(=O)N1CCC(C(=O)OCC)C1)c1ccc(Sc2ccc3c(c2)CCOO3)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H24F3NO5S/c1-3-32-24(31)18-8-10-29(14-18)23(30)15(2)16-4-7-22(20(13-16)25(26,27)28)35-19-5-6-21-17(12-19)9-11-33-34-21/h4-7,12-13,18H,2-3,8-11,14H2,1H3
• InChIKey: OLMQRHHBTSRMNF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate (CID 87955443) is ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate is C=C(C(=O)N1CCC(C(=O)OCC)C1)c1ccc(Sc2ccc3c(c2)CCOO3)c(C(F)(F)F)c1.

What is the InChIKey of ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate?

The InChIKey is OLMQRHHBTSRMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5S/c1-3-32-24(31)18-8-10-29(14-18)23(30)15(2)16-4-7-22(20(13-16)25(26,27)28)35-19-5-6-21-17(12-19)9-11-33-34-21/h4-7,12-13,18H,2-3,8-11,14H2,1H3.

What are the key properties of ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate?

ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate has a molecular weight of 507.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 87955443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).