2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

C25H20F3IO3S — CID 68578318

IUPAC2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(/c2ccccc2)c2ccc(C(F)(F)CF)cc2)cc1I
InChIInChI=1S/C25H20F3IO3S/c26-16-25(27,28)19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)12-13-33-20-10-11-23(22(29)14-20)32-15-24(30)31/h1-12,14H,13,15-16H2,(H,30,31)/b21-12-
InChIKeyFEBSVFQEACFEMD-MTJSOVHGSA-N
MW584.40 g/mol
LogP7.04
Rot. Bonds10

About 2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68578318) has the molecular formula C25H20F3IO3S and a molecular weight of 584.40 g/mol. Its IUPAC name is 2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68578318
Molecular FormulaC25H20F3IO3S
Molecular Weight584.40 g/mol
Exact Mass584.01
IUPAC Name2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(/c2ccccc2)c2ccc(C(F)(F)CF)cc2)cc1I
InChIInChI=1S/C25H20F3IO3S/c26-16-25(27,28)19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)12-13-33-20-10-11-23(22(29)14-20)32-15-24(30)31/h1-12,14H,13,15-16H2,(H,30,31)/b21-12-
InChIKeyFEBSVFQEACFEMD-MTJSOVHGSA-N
XLogP7.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.40
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 68578318) is 2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SC/C=C(/c2ccccc2)c2ccc(C(F)(F)CF)cc2)cc1I.
What is the InChIKey of 2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is FEBSVFQEACFEMD-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H20F3IO3S/c26-16-25(27,28)19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)12-13-33-20-10-11-23(22(29)14-20)32-15-24(30)31/h1-12,14H,13,15-16H2,(H,30,31)/b21-12-.
What are the key properties of 2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 584.40 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68578318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).