2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid

C65H77F5O19S2 — CID 164982118

IUPAC2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid
SMILESCCCSc1cc(C)ccc1C(=O)O.CCOc1cc(C)cc(OCCC(=O)O)c1.CCOc1cc(C)ccc1OCCC(=O)O.Cc1ccc(C(=O)O)c(OC(F)F)c1.Cc1ccc(C(=O)O)c(SC(C)C)c1.Cc1ccc(OCC(=O)O)c(OC(F)(F)F)c1
InChIInChI=1S/2C12H16O4.2C11H14O2S.C10H9F3O4.C9H8F2O3/c1-3-15-10-6-9(2)7-11(8-10)16-5-4-12(13)14;1-3-15-11-8-9(2)4-5-10(11)16-7-6-12(13)14;1-7(2)14-10-6-8(3)4-5-9(10)11(12)13;1-3-6-14-10-7-8(2)4-5-9(10)11(12)13;1-6-2-3-7(16-5-9(14)15)8(4-6)17-10(11,12)13;1-5-2-3-6(8(12)13)7(4-5)14-9(10)11/h6-8H,3-5H2,1-2H3,(H,13,14);4-5,8H,3,6-7H2,1-2H3,(H,13,14);4-7H,1-3H3,(H,12,13);4-5,7H,3,6H2,1-2H3,(H,12,13);2-4H,5H2,1H3,(H,14,15);2-4,9H,1H3,(H,12,13)
InChIKeyFQIHVNATMGSEGE-UHFFFAOYSA-N
MW1321.44 g/mol
LogP15.54
Rot. Bonds26

About 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid

2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid (PubChem CID 164982118) has the molecular formula C65H77F5O19S2 and a molecular weight of 1321.44 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid
PubChem CID164982118
Molecular FormulaC65H77F5O19S2
Molecular Weight1321.44 g/mol
Exact Mass1320.44
IUPAC Name2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid
SMILESCCCSc1cc(C)ccc1C(=O)O.CCOc1cc(C)cc(OCCC(=O)O)c1.CCOc1cc(C)ccc1OCCC(=O)O.Cc1ccc(C(=O)O)c(OC(F)F)c1.Cc1ccc(C(=O)O)c(SC(C)C)c1.Cc1ccc(OCC(=O)O)c(OC(F)(F)F)c1
InChIInChI=1S/2C12H16O4.2C11H14O2S.C10H9F3O4.C9H8F2O3/c1-3-15-10-6-9(2)7-11(8-10)16-5-4-12(13)14;1-3-15-11-8-9(2)4-5-10(11)16-7-6-12(13)14;1-7(2)14-10-6-8(3)4-5-9(10)11(12)13;1-3-6-14-10-7-8(2)4-5-9(10)11(12)13;1-6-2-3-7(16-5-9(14)15)8(4-6)17-10(11,12)13;1-5-2-3-6(8(12)13)7(4-5)14-9(10)11/h6-8H,3-5H2,1-2H3,(H,13,14);4-5,8H,3,6-7H2,1-2H3,(H,13,14);4-7H,1-3H3,(H,12,13);4-5,7H,3,6H2,1-2H3,(H,12,13);2-4H,5H2,1H3,(H,14,15);2-4,9H,1H3,(H,12,13)
InChIKeyFQIHVNATMGSEGE-UHFFFAOYSA-N
XLogP15.54
TPSA288.41 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001321.44
LogP ≤ 515.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid?
The IUPAC name of 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid (CID 164982118) is 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid.
What is the SMILES notation for 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid?
The canonical SMILES for 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid is CCCSc1cc(C)ccc1C(=O)O.CCOc1cc(C)cc(OCCC(=O)O)c1.CCOc1cc(C)ccc1OCCC(=O)O.Cc1ccc(C(=O)O)c(OC(F)F)c1.Cc1ccc(C(=O)O)c(SC(C)C)c1.Cc1ccc(OCC(=O)O)c(OC(F)(F)F)c1.
What is the InChIKey of 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid?
The InChIKey is FQIHVNATMGSEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16O4.2C11H14O2S.C10H9F3O4.C9H8F2O3/c1-3-15-10-6-9(2)7-11(8-10)16-5-4-12(13)14;1-3-15-11-8-9(2)4-5-10(11)16-7-6-12(13)14;1-7(2)14-10-6-8(3)4-5-9(10)11(12)13;1-3-6-14-10-7-8(2)4-5-9(10)11(12)13;1-6-2-3-7(16-5-9(14)15)8(4-6)17-10(11,12)13;1-5-2-3-6(8(12)13)7(4-5)14-9(10)11/h6-8H,3-5H2,1-2H3,(H,13,14);4-5,8H,3,6-7H2,1-2H3,(H,13,14);4-7H,1-3H3,(H,12,13);4-5,7H,3,6H2,1-2H3,(H,12,13);2-4H,5H2,1H3,(H,14,15);2-4,9H,1H3,(H,12,13).
What are the key properties of 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid?
2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid has a molecular weight of 1321.44 g/mol, XLogP of 15.54, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;4-methyl-2-propan-2-ylsulfanylbenzoic acid;4-methyl-2-propylsulfanylbenzoic acid;2-[4-methyl-2-(trifluoromethoxy)phenoxy]acetic acid is sourced from PubChem (CID 164982118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).