2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid

C37H25ClF6O5S — CID 10010172

IUPAC2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1Cl
InChIInChI=1S/C37H25ClF6O5S/c38-33-21-31(17-18-34(33)47-22-35(45)46)50-20-19-32(27-5-1-23(2-6-27)25-9-13-29(14-10-25)48-36(39,40)41)28-7-3-24(4-8-28)26-11-15-30(16-12-26)49-37(42,43)44/h1-19,21H,20,22H2,(H,45,46)
InChIKeyBNJCQWTZTWQMHG-UHFFFAOYSA-N
MW731.11 g/mol
LogP11.16
Rot. Bonds12

About 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid

2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid (PubChem CID 10010172) has the molecular formula C37H25ClF6O5S and a molecular weight of 731.11 g/mol. Its IUPAC name is 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid
PubChem CID10010172
Molecular FormulaC37H25ClF6O5S
Molecular Weight731.11 g/mol
Exact Mass730.10
IUPAC Name2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCC=C(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1Cl
InChIInChI=1S/C37H25ClF6O5S/c38-33-21-31(17-18-34(33)47-22-35(45)46)50-20-19-32(27-5-1-23(2-6-27)25-9-13-29(14-10-25)48-36(39,40)41)28-7-3-24(4-8-28)26-11-15-30(16-12-26)49-37(42,43)44/h1-19,21H,20,22H2,(H,45,46)
InChIKeyBNJCQWTZTWQMHG-UHFFFAOYSA-N
XLogP11.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.11
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid (CID 10010172) is 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid is O=C(O)COc1ccc(SCC=C(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1Cl.
What is the InChIKey of 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid?
The InChIKey is BNJCQWTZTWQMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25ClF6O5S/c38-33-21-31(17-18-34(33)47-22-35(45)46)50-20-19-32(27-5-1-23(2-6-27)25-9-13-29(14-10-25)48-36(39,40)41)28-7-3-24(4-8-28)26-11-15-30(16-12-26)49-37(42,43)44/h1-19,21H,20,22H2,(H,45,46).
What are the key properties of 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid?
2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid has a molecular weight of 731.11 g/mol, XLogP of 11.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid is sourced from PubChem (CID 10010172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).