5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid

C17H16Cl3NO5 — CID 130307102

IUPAC5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOCOCC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)O)CCC1
InChIInChI=1S/C17H16Cl3NO5/c1-24-8-25-7-17(3-2-4-17)15-13(16(22)23)14(21-26-15)12-10(19)5-9(18)6-11(12)20/h5-6H,2-4,7-8H2,1H3,(H,22,23)
InChIKeyNDDZQMZCBAKJJE-UHFFFAOYSA-N
MW420.68 g/mol
LogP5.04
Rot. Bonds7

About 5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid

5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 130307102) has the molecular formula C17H16Cl3NO5 and a molecular weight of 420.68 g/mol. Its IUPAC name is 5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID130307102
Molecular FormulaC17H16Cl3NO5
Molecular Weight420.68 g/mol
Exact Mass419.01
IUPAC Name5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOCOCC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)O)CCC1
InChIInChI=1S/C17H16Cl3NO5/c1-24-8-25-7-17(3-2-4-17)15-13(16(22)23)14(21-26-15)12-10(19)5-9(18)6-11(12)20/h5-6H,2-4,7-8H2,1H3,(H,22,23)
InChIKeyNDDZQMZCBAKJJE-UHFFFAOYSA-N
XLogP5.04
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid (CID 130307102) is 5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid is COCOCC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)O)CCC1.
What is the InChIKey of 5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is NDDZQMZCBAKJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO5/c1-24-8-25-7-17(3-2-4-17)15-13(16(22)23)14(21-26-15)12-10(19)5-9(18)6-11(12)20/h5-6H,2-4,7-8H2,1H3,(H,22,23).
What are the key properties of 5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid?
5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 420.68 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 130307102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).