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

C28H19ClF7NO3 — CID 172823721

IUPAC1-[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
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cc(-c2ccc(Cl)c(C(=O)C(O)c3ccccc3)c2)on1
InChIInChI=1S/C28H19ClF7NO3/c1-14-10-18(26(30,27(31,32)33)28(34,35)36)11-15(2)23(14)21-13-22(40-37-21)17-8-9-20(29)19(12-17)25(39)24(38)16-6-4-3-5-7-16/h3-13,24,38H,1-2H3
InChIKeyUONPGVGXKGNSEP-UHFFFAOYSA-N
MW585.90 g/mol
LogP8.48
Rot. Bonds6

About 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

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 (PubChem CID 172823721) has the molecular formula C28H19ClF7NO3 and a molecular weight of 585.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID172823721
Molecular FormulaC28H19ClF7NO3
Molecular Weight585.90 g/mol
Exact Mass585.09
IUPAC Name1-[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
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cc(-c2ccc(Cl)c(C(=O)C(O)c3ccccc3)c2)on1
InChIInChI=1S/C28H19ClF7NO3/c1-14-10-18(26(30,27(31,32)33)28(34,35)36)11-15(2)23(14)21-13-22(40-37-21)17-8-9-20(29)19(12-17)25(39)24(38)16-6-4-3-5-7-16/h3-13,24,38H,1-2H3
InChIKeyUONPGVGXKGNSEP-UHFFFAOYSA-N
XLogP8.48
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.90
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cc(-c2ccc(Cl)c(C(=O)C(O)c3ccccc3)c2)on1.
What is the InChIKey of 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?
The InChIKey is UONPGVGXKGNSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF7NO3/c1-14-10-18(26(30,27(31,32)33)28(34,35)36)11-15(2)23(14)21-13-22(40-37-21)17-8-9-20(29)19(12-17)25(39)24(38)16-6-4-3-5-7-16/h3-13,24,38H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 585.90 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172823721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).