2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one

C44H51F5O14 — CID 158639225

IUPAC2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one
SMILESCC(=O)COc1ccc(C)cc1OC(F)(F)F.CCOc1cc(C)cc(OCCC(=O)O)c1.CCOc1cc(C)ccc1OCCC(=O)O.Cc1ccc(C(=O)O)c(OC(F)F)c1
InChIInChI=1S/2C12H16O4.C11H11F3O3.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;1-7-3-4-9(16-6-8(2)15)10(5-7)17-11(12,13)14;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);3-5H,6H2,1-2H3;2-4,9H,1H3,(H,12,13)
InChIKeyIADWKMPVEQRQKT-UHFFFAOYSA-N
MW898.87 g/mol
LogP9.65
Rot. Bonds19

About 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one

2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one (PubChem CID 158639225) has the molecular formula C44H51F5O14 and a molecular weight of 898.87 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;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one
PubChem CID158639225
Molecular FormulaC44H51F5O14
Molecular Weight898.87 g/mol
Exact Mass898.32
IUPAC Name2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one
SMILESCC(=O)COc1ccc(C)cc1OC(F)(F)F.CCOc1cc(C)cc(OCCC(=O)O)c1.CCOc1cc(C)ccc1OCCC(=O)O.Cc1ccc(C(=O)O)c(OC(F)F)c1
InChIInChI=1S/2C12H16O4.C11H11F3O3.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;1-7-3-4-9(16-6-8(2)15)10(5-7)17-11(12,13)14;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);3-5H,6H2,1-2H3;2-4,9H,1H3,(H,12,13)
InChIKeyIADWKMPVEQRQKT-UHFFFAOYSA-N
XLogP9.65
TPSA193.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.87
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one?
The IUPAC name of 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one (CID 158639225) is 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one.
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;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one?
The canonical SMILES for 2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one is CC(=O)COc1ccc(C)cc1OC(F)(F)F.CCOc1cc(C)cc(OCCC(=O)O)c1.CCOc1cc(C)ccc1OCCC(=O)O.Cc1ccc(C(=O)O)c(OC(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;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one?
The InChIKey is IADWKMPVEQRQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16O4.C11H11F3O3.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;1-7-3-4-9(16-6-8(2)15)10(5-7)17-11(12,13)14;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);3-5H,6H2,1-2H3;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;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one?
2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one has a molecular weight of 898.87 g/mol, XLogP of 9.65, 19 rotatable bonds, 3 hydrogen bond donors, and 11 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;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one is sourced from PubChem (CID 158639225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).