2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid

C12H8ClF2NO4 — CID 114373861

IUPAC2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(-c2cc(F)c(Cl)cc2F)oc1C(=O)O
InChIInChI=1S/C12H8ClF2NO4/c1-19-4-9-10(12(17)18)20-11(16-9)5-2-8(15)6(13)3-7(5)14/h2-3H,4H2,1H3,(H,17,18)
InChIKeyWVOGNMQYLTWBFR-UHFFFAOYSA-N
MW303.65 g/mol
LogP3.12
Rot. Bonds4

About 2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid

2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114373861) has the molecular formula C12H8ClF2NO4 and a molecular weight of 303.65 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114373861
Molecular FormulaC12H8ClF2NO4
Molecular Weight303.65 g/mol
Exact Mass303.01
IUPAC Name2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(-c2cc(F)c(Cl)cc2F)oc1C(=O)O
InChIInChI=1S/C12H8ClF2NO4/c1-19-4-9-10(12(17)18)20-11(16-9)5-2-8(15)6(13)3-7(5)14/h2-3H,4H2,1H3,(H,17,18)
InChIKeyWVOGNMQYLTWBFR-UHFFFAOYSA-N
XLogP3.12
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.65
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid (CID 114373861) is 2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid is COCc1nc(-c2cc(F)c(Cl)cc2F)oc1C(=O)O.
What is the InChIKey of 2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is WVOGNMQYLTWBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NO4/c1-19-4-9-10(12(17)18)20-11(16-9)5-2-8(15)6(13)3-7(5)14/h2-3H,4H2,1H3,(H,17,18).
What are the key properties of 2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 303.65 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).