5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid

C11H6Cl3NO4 — CID 61397549

IUPAC5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(COc2cc(Cl)c(Cl)cc2Cl)on1
InChIInChI=1S/C11H6Cl3NO4/c12-6-2-8(14)10(3-7(6)13)18-4-5-1-9(11(16)17)15-19-5/h1-3H,4H2,(H,16,17)
InChIKeyPIYBRTPRCBSQRV-UHFFFAOYSA-N
MW322.53 g/mol
LogP3.91
Rot. Bonds4

About 5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid

5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397549) has the molecular formula C11H6Cl3NO4 and a molecular weight of 322.53 g/mol. Its IUPAC name is 5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397549
Molecular FormulaC11H6Cl3NO4
Molecular Weight322.53 g/mol
Exact Mass320.94
IUPAC Name5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(COc2cc(Cl)c(Cl)cc2Cl)on1
InChIInChI=1S/C11H6Cl3NO4/c12-6-2-8(14)10(3-7(6)13)18-4-5-1-9(11(16)17)15-19-5/h1-3H,4H2,(H,16,17)
InChIKeyPIYBRTPRCBSQRV-UHFFFAOYSA-N
XLogP3.91
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 46738434
5-[(3,5-dichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397630
5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397508
5-[(4-bromo-2,5-dichlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 107661607
5-[[2-(2-hydroxyethyl)phenoxy]methyl]-1,2-oxazole-3-carboxylic acid
CID 107711662
N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 62449798
5-[(2-chlorophenyl)methoxymethyl]-1,2-oxazole-3-carboxylic acid
CID 61397623
5-[(3-hydroxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 117216896
5-[(2-chlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63577021
5-[3-(3,4-dichlorophenyl)propyl]-1,2-oxazole-3-carboxylic acid
CID 90326373
5-(propoxymethyl)-1,2-oxazole-3-carboxylic acid
CID 61397567
5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-oxazole-3-carboxylic acid
CID 90325843

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid (CID 61397549) is 5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(COc2cc(Cl)c(Cl)cc2Cl)on1.
What is the InChIKey of 5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is PIYBRTPRCBSQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3NO4/c12-6-2-8(14)10(3-7(6)13)18-4-5-1-9(11(16)17)15-19-5/h1-3H,4H2,(H,16,17).
What are the key properties of 5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 322.53 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).