methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate

C22H16F6O4S — CID 87539024

IUPACmethyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Sc2ccc(/C=C/C(=O)OC)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C22H16F6O4S/c1-31-19(29)9-5-13-3-7-17(15(11-13)21(23,24)25)33-18-8-4-14(6-10-20(30)32-2)12-16(18)22(26,27)28/h3-12H,1-2H3/b9-5+,10-6+
InChIKeyBAVOMPNZWIAYJA-NXZHAISVSA-N
MW490.42 g/mol
LogP6.25
Rot. Bonds6

About methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate

methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 87539024) has the molecular formula C22H16F6O4S and a molecular weight of 490.42 g/mol. Its IUPAC name is methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID87539024
Molecular FormulaC22H16F6O4S
Molecular Weight490.42 g/mol
Exact Mass490.07
IUPAC Namemethyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Sc2ccc(/C=C/C(=O)OC)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C22H16F6O4S/c1-31-19(29)9-5-13-3-7-17(15(11-13)21(23,24)25)33-18-8-4-14(6-10-20(30)32-2)12-16(18)22(26,27)28/h3-12H,1-2H3/b9-5+,10-6+
InChIKeyBAVOMPNZWIAYJA-NXZHAISVSA-N
XLogP6.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate (CID 87539024) is methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(Sc2ccc(/C=C/C(=O)OC)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is BAVOMPNZWIAYJA-NXZHAISVSA-N. The full InChI is InChI=1S/C22H16F6O4S/c1-31-19(29)9-5-13-3-7-17(15(11-13)21(23,24)25)33-18-8-4-14(6-10-20(30)32-2)12-16(18)22(26,27)28/h3-12H,1-2H3/b9-5+,10-6+.
What are the key properties of methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate?
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 490.42 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 87539024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).