methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate

C41H32F6O10S2 — CID 155658671

IUPACmethyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate
SMILESCCc1c(CCc2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)ccc(C(=O)OC)c1OC(=O)/C=C/c1cccc(-c2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)c1
InChIInChI=1S/C41H32F6O10S2/c1-3-30-25(14-15-26-8-5-9-27-17-20-33(36(26)27)56-58(50,51)40(42,43)44)16-19-32(39(49)54-2)38(30)55-35(48)22-13-24-7-4-11-29(23-24)31-12-6-10-28-18-21-34(37(28)31)57-59(52,53)41(45,46)47/h4-13,16,19-23H,3,14-15,17-18H2,1-2H3/b22-13+
InChIKeyCQSDDGDLUMPPFX-LPYMAVHISA-N
MW862.82 g/mol
LogP8.63
Rot. Bonds13

About methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate

methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate (PubChem CID 155658671) has the molecular formula C41H32F6O10S2 and a molecular weight of 862.82 g/mol. Its IUPAC name is methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate
PubChem CID155658671
Molecular FormulaC41H32F6O10S2
Molecular Weight862.82 g/mol
Exact Mass862.13
IUPAC Namemethyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate
SMILESCCc1c(CCc2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)ccc(C(=O)OC)c1OC(=O)/C=C/c1cccc(-c2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)c1
InChIInChI=1S/C41H32F6O10S2/c1-3-30-25(14-15-26-8-5-9-27-17-20-33(36(26)27)56-58(50,51)40(42,43)44)16-19-32(39(49)54-2)38(30)55-35(48)22-13-24-7-4-11-29(23-24)31-12-6-10-28-18-21-34(37(28)31)57-59(52,53)41(45,46)47/h4-13,16,19-23H,3,14-15,17-18H2,1-2H3/b22-13+
InChIKeyCQSDDGDLUMPPFX-LPYMAVHISA-N
XLogP8.63
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.82
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate?
The IUPAC name of methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate (CID 155658671) is methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate.
What is the SMILES notation for methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate?
The canonical SMILES for methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate is CCc1c(CCc2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)ccc(C(=O)OC)c1OC(=O)/C=C/c1cccc(-c2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)c1.
What is the InChIKey of methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate?
The InChIKey is CQSDDGDLUMPPFX-LPYMAVHISA-N. The full InChI is InChI=1S/C41H32F6O10S2/c1-3-30-25(14-15-26-8-5-9-27-17-20-33(36(26)27)56-58(50,51)40(42,43)44)16-19-32(39(49)54-2)38(30)55-35(48)22-13-24-7-4-11-29(23-24)31-12-6-10-28-18-21-34(37(28)31)57-59(52,53)41(45,46)47/h4-13,16,19-23H,3,14-15,17-18H2,1-2H3/b22-13+.
What are the key properties of methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate?
methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate has a molecular weight of 862.82 g/mol, XLogP of 8.63, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[(E)-3-[3-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenyl]prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 155658671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).