3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid

C13H11Cl2NO4 — CID 16771268

IUPAC3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
SMILESCc1noc(C)c1COc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H11Cl2NO4/c1-6-9(7(2)20-16-6)5-19-12-10(14)3-8(13(17)18)4-11(12)15/h3-4H,5H2,1-2H3,(H,17,18)
InChIKeyBNOYRTQCWMYSGJ-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.88
Rot. Bonds4

About 3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid

3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid (PubChem CID 16771268) has the molecular formula C13H11Cl2NO4 and a molecular weight of 316.14 g/mol. Its IUPAC name is 3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
PubChem CID16771268
Molecular FormulaC13H11Cl2NO4
Molecular Weight316.14 g/mol
Exact Mass315.01
IUPAC Name3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
SMILESCc1noc(C)c1COc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H11Cl2NO4/c1-6-9(7(2)20-16-6)5-19-12-10(14)3-8(13(17)18)4-11(12)15/h3-4H,5H2,1-2H3,(H,17,18)
InChIKeyBNOYRTQCWMYSGJ-UHFFFAOYSA-N
XLogP3.88
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 4781182
[3,5-dichloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanol
CID 43516207
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid
CID 114103458
3,5-dichloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde
CID 43516003
4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 16771438
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzoic acid
CID 45400355
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-hydroxybenzoic acid
CID 10264729
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methylbenzoic acid
CID 82165950
3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 61391170
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]thiophene-2-carboxylic acid
CID 63338533
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3,5-dimethylbenzaldehyde
CID 28825712
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-phenylmethanone
CID 18074313

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid (CID 16771268) is 3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid is Cc1noc(C)c1COc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid?
The InChIKey is BNOYRTQCWMYSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO4/c1-6-9(7(2)20-16-6)5-19-12-10(14)3-8(13(17)18)4-11(12)15/h3-4H,5H2,1-2H3,(H,17,18).
What are the key properties of 3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid?
3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid has a molecular weight of 316.14 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 16771268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).