3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid

C14H11Cl2NO4 — CID 130307099

IUPAC3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid
SMILESCC1(c2onc(-c3c(Cl)cccc3Cl)c2C(=O)O)COC1
InChIInChI=1S/C14H11Cl2NO4/c1-14(5-20-6-14)12-10(13(18)19)11(17-21-12)9-7(15)3-2-4-8(9)16/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyKGMWHBAWRQIWST-UHFFFAOYSA-N
MW328.15 g/mol
LogP3.63
Rot. Bonds3

About 3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid

3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid (PubChem CID 130307099) has the molecular formula C14H11Cl2NO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid
PubChem CID130307099
Molecular FormulaC14H11Cl2NO4
Molecular Weight328.15 g/mol
Exact Mass327.01
IUPAC Name3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid
SMILESCC1(c2onc(-c3c(Cl)cccc3Cl)c2C(=O)O)COC1
InChIInChI=1S/C14H11Cl2NO4/c1-14(5-20-6-14)12-10(13(18)19)11(17-21-12)9-7(15)3-2-4-8(9)16/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyKGMWHBAWRQIWST-UHFFFAOYSA-N
XLogP3.63
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 130311618
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
dimethyl 3-(2,6-dichlorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 2726491
azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1070129
5-(1-aminocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 140816766
(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylic acid;methyl 3-(2,6-dichlorophenyl)-5-(3-hydroxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(2,6-dichlorophenyl)-5-(3-methoxyoxetan-3-yl)-1,2-oxazole-4-carboxylate;methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate;oxetan-3-one
CID 172971962
2-phenoxyethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 59520410
N-(azepan-1-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2726141
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 22176607
5-[1-(methoxymethoxymethyl)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 130307102
1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 174425702

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid (CID 130307099) is 3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid is CC1(c2onc(-c3c(Cl)cccc3Cl)c2C(=O)O)COC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is KGMWHBAWRQIWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO4/c1-14(5-20-6-14)12-10(13(18)19)11(17-21-12)9-7(15)3-2-4-8(9)16/h2-4H,5-6H2,1H3,(H,18,19).
What are the key properties of 3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid?
3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 328.15 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 130307099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).