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

C45H39ClF6O7S — CID 159579964

IUPAC2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid
SMILESCc1cc(CCc2cc(-c3ccc(Cl)cc3)oc2C(F)(F)F)ccc1OCC(=O)O.Cc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1OCC(=O)O
InChIInChI=1S/C23H21F3O3S.C22H18ClF3O4/c1-14-11-16(3-9-19(14)29-13-22(27)28)4-10-20-15(2)12-21(30-20)17-5-7-18(8-6-17)23(24,25)26;1-13-10-14(3-9-18(13)29-12-20(27)28)2-4-16-11-19(30-21(16)22(24,25)26)15-5-7-17(23)8-6-15/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,27,28);3,5-11H,2,4,12H2,1H3,(H,27,28)
InChIKeyMIWVRHZZGGDINV-UHFFFAOYSA-N
MW873.31 g/mol
LogP12.48
Rot. Bonds14

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

2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid (PubChem CID 159579964) has the molecular formula C45H39ClF6O7S and a molecular weight of 873.31 g/mol. Its IUPAC name is 2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid
PubChem CID159579964
Molecular FormulaC45H39ClF6O7S
Molecular Weight873.31 g/mol
Exact Mass872.20
IUPAC Name2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid
SMILESCc1cc(CCc2cc(-c3ccc(Cl)cc3)oc2C(F)(F)F)ccc1OCC(=O)O.Cc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1OCC(=O)O
InChIInChI=1S/C23H21F3O3S.C22H18ClF3O4/c1-14-11-16(3-9-19(14)29-13-22(27)28)4-10-20-15(2)12-21(30-20)17-5-7-18(8-6-17)23(24,25)26;1-13-10-14(3-9-18(13)29-12-20(27)28)2-4-16-11-19(30-21(16)22(24,25)26)15-5-7-17(23)8-6-15/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,27,28);3,5-11H,2,4,12H2,1H3,(H,27,28)
InChIKeyMIWVRHZZGGDINV-UHFFFAOYSA-N
XLogP12.48
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.31
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid (CID 159579964) is 2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid is Cc1cc(CCc2cc(-c3ccc(Cl)cc3)oc2C(F)(F)F)ccc1OCC(=O)O.Cc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid?
The InChIKey is MIWVRHZZGGDINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O3S.C22H18ClF3O4/c1-14-11-16(3-9-19(14)29-13-22(27)28)4-10-20-15(2)12-21(30-20)17-5-7-18(8-6-17)23(24,25)26;1-13-10-14(3-9-18(13)29-12-20(27)28)2-4-16-11-19(30-21(16)22(24,25)26)15-5-7-17(23)8-6-15/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,27,28);3,5-11H,2,4,12H2,1H3,(H,27,28).
What are the key properties of 2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid?
2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid has a molecular weight of 873.31 g/mol, XLogP of 12.48, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 159579964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).