2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

C40H32F6O6S — CID 10440080

IUPAC2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCCOC(CSc1ccc(OCC(=O)O)c(C)c1)=C(c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C40H32F6O6S/c1-3-49-36(24-53-34-18-19-35(25(2)20-34)50-23-37(47)48)38(28-14-10-26(11-15-28)30-6-4-8-32(21-30)51-39(41,42)43)29-16-12-27(13-17-29)31-7-5-9-33(22-31)52-40(44,45)46/h4-22H,3,23-24H2,1-2H3,(H,47,48)
InChIKeyCSSHRGRHPDZWSL-UHFFFAOYSA-N
MW754.75 g/mol
LogP11.18
Rot. Bonds14

About 2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 10440080) has the molecular formula C40H32F6O6S and a molecular weight of 754.75 g/mol. Its IUPAC name is 2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID10440080
Molecular FormulaC40H32F6O6S
Molecular Weight754.75 g/mol
Exact Mass754.18
IUPAC Name2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCCOC(CSc1ccc(OCC(=O)O)c(C)c1)=C(c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C40H32F6O6S/c1-3-49-36(24-53-34-18-19-35(25(2)20-34)50-23-37(47)48)38(28-14-10-26(11-15-28)30-6-4-8-32(21-30)51-39(41,42)43)29-16-12-27(13-17-29)31-7-5-9-33(22-31)52-40(44,45)46/h4-22H,3,23-24H2,1-2H3,(H,47,48)
InChIKeyCSSHRGRHPDZWSL-UHFFFAOYSA-N
XLogP11.18
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.75
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (CID 10440080) is 2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is CCOC(CSc1ccc(OCC(=O)O)c(C)c1)=C(c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is CSSHRGRHPDZWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F6O6S/c1-3-49-36(24-53-34-18-19-35(25(2)20-34)50-23-37(47)48)38(28-14-10-26(11-15-28)30-6-4-8-32(21-30)51-39(41,42)43)29-16-12-27(13-17-29)31-7-5-9-33(22-31)52-40(44,45)46/h4-22H,3,23-24H2,1-2H3,(H,47,48).
What are the key properties of 2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 754.75 g/mol, XLogP of 11.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethoxy-3,3-bis[4-[3-(trifluoromethoxy)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10440080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).