5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid

C15H16ClNO4 — CID 61397508

IUPAC5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(Cl)c(C(C)C)cc1OCc1cc(C(=O)O)no1
InChIInChI=1S/C15H16ClNO4/c1-8(2)11-6-14(9(3)4-12(11)16)20-7-10-5-13(15(18)19)17-21-10/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKeyYGZZHRVPTVCAOL-UHFFFAOYSA-N
MW309.75 g/mol
LogP4.04
Rot. Bonds5

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

5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397508) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397508
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(Cl)c(C(C)C)cc1OCc1cc(C(=O)O)no1
InChIInChI=1S/C15H16ClNO4/c1-8(2)11-6-14(9(3)4-12(11)16)20-7-10-5-13(15(18)19)17-21-10/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKeyYGZZHRVPTVCAOL-UHFFFAOYSA-N
XLogP4.04
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63416095
5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397549
3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid
CID 43351526
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
CID 16772315
5-[(3,5-dichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397630
5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-amine
CID 79775252
5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 46738434
4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene
CID 55192997
1-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pentan-2-one
CID 55221165
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
methyl 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoate
CID 43351528
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid (CID 61397508) is 5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid is Cc1cc(Cl)c(C(C)C)cc1OCc1cc(C(=O)O)no1.
What is the InChIKey of 5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is YGZZHRVPTVCAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-8(2)11-6-14(9(3)4-12(11)16)20-7-10-5-13(15(18)19)17-21-10/h4-6,8H,7H2,1-3H3,(H,18,19).
What are the key properties of 5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).