ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate

C50H46F6N2O10S — CID 22498337

About ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate

ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate (PubChem CID 22498337) has the molecular formula C50H46F6N2O10S and a molecular weight of 980.98 g/mol. Its IUPAC name is ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate
• PubChem CID: 22498337
• Molecular Formula: C50H46F6N2O10S
• Molecular Weight: 980.98 g/mol
• Exact Mass: 980.28
• IUPAC Name: ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)OCC)C4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)C1
• InChI: InChI=1S/C50H46F6N2O10S/c1-3-63-47(61)35-17-21-57(27-35)41(59)15-9-29-7-13-39(45(49(51,52)53)43(29)33-5-11-37-31(25-33)19-23-65-67-37)69-40-14-8-30(10-16-42(60)58-22-18-36(28-58)48(62)64-4-2)44(46(40)50(54,55)56)34-6-12-38-32(26-34)20-24-66-68-38/h5-16,25-26,35-36H,3-4,17-24,27-28H2,1-2H3/b15-9+,16-10+
• InChIKey: PAZARWNMIXJCRE-KAVGSWPWSA-N
• XLogP: 9.79
• TPSA: 130.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.98
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate?

The IUPAC name of ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate (CID 22498337) is ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)OCC)C4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)C1.

What is the InChIKey of ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate?

The InChIKey is PAZARWNMIXJCRE-KAVGSWPWSA-N. The full InChI is InChI=1S/C50H46F6N2O10S/c1-3-63-47(61)35-17-21-57(27-35)41(59)15-9-29-7-13-39(45(49(51,52)53)43(29)33-5-11-37-31(25-33)19-23-65-67-37)69-40-14-8-30(10-16-42(60)58-22-18-36(28-58)48(62)64-4-2)44(46(40)50(54,55)56)34-6-12-38-32(26-34)20-24-66-68-38/h5-16,25-26,35-36H,3-4,17-24,27-28H2,1-2H3/b15-9+,16-10+.

What are the key properties of ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate?

ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate has a molecular weight of 980.98 g/mol, XLogP of 9.79, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 22498337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).