2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid

C21H13ClF7NO3 — CID 118065579

IUPAC2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cc(-c2ccc(Cl)c(C(=O)O)c2)on1
InChIInChI=1S/C21H13ClF7NO3/c1-9-5-12(19(23,20(24,25)26)21(27,28)29)6-10(2)17(9)15-8-16(33-30-15)11-3-4-14(22)13(7-11)18(31)32/h3-8H,1-2H3,(H,31,32)
InChIKeyORQDBFJWGZWESX-UHFFFAOYSA-N
MW495.78 g/mol
LogP7.27
Rot. Bonds4

About 2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid

2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid (PubChem CID 118065579) has the molecular formula C21H13ClF7NO3 and a molecular weight of 495.78 g/mol. Its IUPAC name is 2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid
PubChem CID118065579
Molecular FormulaC21H13ClF7NO3
Molecular Weight495.78 g/mol
Exact Mass495.05
IUPAC Name2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cc(-c2ccc(Cl)c(C(=O)O)c2)on1
InChIInChI=1S/C21H13ClF7NO3/c1-9-5-12(19(23,20(24,25)26)21(27,28)29)6-10(2)17(9)15-8-16(33-30-15)11-3-4-14(22)13(7-11)18(31)32/h3-8H,1-2H3,(H,31,32)
InChIKeyORQDBFJWGZWESX-UHFFFAOYSA-N
XLogP7.27
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.78
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid with MolForge

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Related Compounds

1-[2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]phenyl]-2-hydroxy-2-phenylethanone
CID 172823721
2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid
CID 54912541
2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid
CID 174825382
2-chloro-5-(2-fluoro-4,6-dimethylphenyl)benzoic acid
CID 106882164
3-(6-chloro-2,3-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117382472
2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid
CID 142703472
2-chloro-5-(4-methylphenyl)benzoic acid;ethane
CID 143170543
5-(3-carboxy-5-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117416540
2-chloro-5-(4-hydroxy-3-methylphenyl)benzoic acid
CID 53219128
2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide
CID 126498287
5-[3-chloro-5-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111243
2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 129113643

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid (CID 118065579) is 2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cc(-c2ccc(Cl)c(C(=O)O)c2)on1.
What is the InChIKey of 2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid?
The InChIKey is ORQDBFJWGZWESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF7NO3/c1-9-5-12(19(23,20(24,25)26)21(27,28)29)6-10(2)17(9)15-8-16(33-30-15)11-3-4-14(22)13(7-11)18(31)32/h3-8H,1-2H3,(H,31,32).
What are the key properties of 2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid?
2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid has a molecular weight of 495.78 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid is sourced from PubChem (CID 118065579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).