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

C38H28F6O5S — CID 10010025

IUPAC2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C38H28F6O5S/c1-24-22-33(18-19-35(24)47-23-36(45)46)50-21-20-34(29-6-2-25(3-7-29)27-10-14-31(15-11-27)48-37(39,40)41)30-8-4-26(5-9-30)28-12-16-32(17-13-28)49-38(42,43)44/h2-20,22H,21,23H2,1H3,(H,45,46)
InChIKeyQAKCCPFDWONKDB-UHFFFAOYSA-N
MW710.69 g/mol
LogP10.81
Rot. Bonds12

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

2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 10010025) has the molecular formula C38H28F6O5S and a molecular weight of 710.69 g/mol. Its IUPAC name is 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID10010025
Molecular FormulaC38H28F6O5S
Molecular Weight710.69 g/mol
Exact Mass710.16
IUPAC Name2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C38H28F6O5S/c1-24-22-33(18-19-35(24)47-23-36(45)46)50-21-20-34(29-6-2-25(3-7-29)27-10-14-31(15-11-27)48-37(39,40)41)30-8-4-26(5-9-30)28-12-16-32(17-13-28)49-38(42,43)44/h2-20,22H,21,23H2,1H3,(H,45,46)
InChIKeyQAKCCPFDWONKDB-UHFFFAOYSA-N
XLogP10.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.69
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (CID 10010025) is 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCC=C(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is QAKCCPFDWONKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F6O5S/c1-24-22-33(18-19-35(24)47-23-36(45)46)50-21-20-34(29-6-2-25(3-7-29)27-10-14-31(15-11-27)48-37(39,40)41)30-8-4-26(5-9-30)28-12-16-32(17-13-28)49-38(42,43)44/h2-20,22H,21,23H2,1H3,(H,45,46).
What are the key properties of 2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[3,3-bis[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 710.69 g/mol, XLogP of 10.81, 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-methylphenoxy]acetic acid is sourced from PubChem (CID 10010025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).