2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid

C43H38ClF3O7S3 — CID 160590923

IUPAC2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cc(-c3ccc(Cl)cc3)oc2C)ccc1OCC(=O)O.Cc1cc(SCc2scc(-c3ccc(C(F)(F)F)cc3)c2C)ccc1OCC(=O)O
InChIInChI=1S/C22H19F3O3S2.C21H19ClO4S/c1-13-9-17(7-8-19(13)28-10-21(26)27)29-12-20-14(2)18(11-30-20)15-3-5-16(6-4-15)22(23,24)25;1-13-9-18(7-8-19(13)25-11-21(23)24)27-12-16-10-20(26-14(16)2)15-3-5-17(22)6-4-15/h3-9,11H,10,12H2,1-2H3,(H,26,27);3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyRCZQIPDBVIFMOA-UHFFFAOYSA-N
MW855.42 g/mol
LogP12.78
Rot. Bonds14

About 2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid

2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 160590923) has the molecular formula C43H38ClF3O7S3 and a molecular weight of 855.42 g/mol. Its IUPAC name is 2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID160590923
Molecular FormulaC43H38ClF3O7S3
Molecular Weight855.42 g/mol
Exact Mass854.14
IUPAC Name2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cc(-c3ccc(Cl)cc3)oc2C)ccc1OCC(=O)O.Cc1cc(SCc2scc(-c3ccc(C(F)(F)F)cc3)c2C)ccc1OCC(=O)O
InChIInChI=1S/C22H19F3O3S2.C21H19ClO4S/c1-13-9-17(7-8-19(13)28-10-21(26)27)29-12-20-14(2)18(11-30-20)15-3-5-16(6-4-15)22(23,24)25;1-13-9-18(7-8-19(13)25-11-21(23)24)27-12-16-10-20(26-14(16)2)15-3-5-17(22)6-4-15/h3-9,11H,10,12H2,1-2H3,(H,26,27);3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyRCZQIPDBVIFMOA-UHFFFAOYSA-N
XLogP12.78
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.42
LogP ≤ 512.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]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-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid (CID 160590923) is 2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2cc(-c3ccc(Cl)cc3)oc2C)ccc1OCC(=O)O.Cc1cc(SCc2scc(-c3ccc(C(F)(F)F)cc3)c2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is RCZQIPDBVIFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O3S2.C21H19ClO4S/c1-13-9-17(7-8-19(13)28-10-21(26)27)29-12-20-14(2)18(11-30-20)15-3-5-16(6-4-15)22(23,24)25;1-13-9-18(7-8-19(13)25-11-21(23)24)27-12-16-10-20(26-14(16)2)15-3-5-17(22)6-4-15/h3-9,11H,10,12H2,1-2H3,(H,26,27);3-10H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid?
2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 855.42 g/mol, XLogP of 12.78, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 160590923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).