3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid

C30H29Cl5N4O9 — CID 137481695

IUPAC3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid
SMILESCCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1.COc1c(Cl)ccc(Cl)c1C(=O)O.O=C(O)COc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H19N3O3.C8H6Cl2O3.C7H4Cl3NO3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3;1-13-7-5(10)3-2-4(9)6(7)8(11)12;8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21);2-3H,1H3,(H,11,12);1H,2H2,(H,12,13)
InChIKeyOZDRKTZYJLVNOY-UHFFFAOYSA-N
MW766.85 g/mol
LogP6.84
Rot. Bonds9

About 3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid

3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid (PubChem CID 137481695) has the molecular formula C30H29Cl5N4O9 and a molecular weight of 766.85 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid.

Molecular Properties

Compound Name3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid
PubChem CID137481695
Molecular FormulaC30H29Cl5N4O9
Molecular Weight766.85 g/mol
Exact Mass764.04
IUPAC Name3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid
SMILESCCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1.COc1c(Cl)ccc(Cl)c1C(=O)O.O=C(O)COc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H19N3O3.C8H6Cl2O3.C7H4Cl3NO3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3;1-13-7-5(10)3-2-4(9)6(7)8(11)12;8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21);2-3H,1H3,(H,11,12);1H,2H2,(H,12,13)
InChIKeyOZDRKTZYJLVNOY-UHFFFAOYSA-N
XLogP6.84
TPSA197.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid?
The IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid (CID 137481695) is 3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid.
What is the SMILES notation for 3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid?
The canonical SMILES for 3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid is CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1.COc1c(Cl)ccc(Cl)c1C(=O)O.O=C(O)COc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid?
The InChIKey is OZDRKTZYJLVNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.C8H6Cl2O3.C7H4Cl3NO3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3;1-13-7-5(10)3-2-4(9)6(7)8(11)12;8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21);2-3H,1H3,(H,11,12);1H,2H2,(H,12,13).
What are the key properties of 3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid?
3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid has a molecular weight of 766.85 g/mol, XLogP of 6.84, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxybenzoic acid;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid is sourced from PubChem (CID 137481695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).