tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate

C28H21F6NO5 — CID 135008898

IUPACtert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](OC(=O)c2ccccc2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C28H21F6NO5/c1-25(2,3)40-24(38)35-21-12-8-7-11-20(21)26(23(35)37,39-22(36)16-9-5-4-6-10-16)17-13-18(27(29,30)31)15-19(14-17)28(32,33)34/h4-15H,1-3H3/t26-/m0/s1
InChIKeyVDDPRNSRLAEVNO-SANMLTNESA-N
MW565.47 g/mol
LogP7.11
Rot. Bonds3

About tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate

tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate (PubChem CID 135008898) has the molecular formula C28H21F6NO5 and a molecular weight of 565.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate
PubChem CID135008898
Molecular FormulaC28H21F6NO5
Molecular Weight565.47 g/mol
Exact Mass565.13
IUPAC Nametert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@](OC(=O)c2ccccc2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C28H21F6NO5/c1-25(2,3)40-24(38)35-21-12-8-7-11-20(21)26(23(35)37,39-22(36)16-9-5-4-6-10-16)17-13-18(27(29,30)31)15-19(14-17)28(32,33)34/h4-15H,1-3H3/t26-/m0/s1
InChIKeyVDDPRNSRLAEVNO-SANMLTNESA-N
XLogP7.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.47
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate (CID 135008898) is tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@](OC(=O)c2ccccc2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate?
The InChIKey is VDDPRNSRLAEVNO-SANMLTNESA-N. The full InChI is InChI=1S/C28H21F6NO5/c1-25(2,3)40-24(38)35-21-12-8-7-11-20(21)26(23(35)37,39-22(36)16-9-5-4-6-10-16)17-13-18(27(29,30)31)15-19(14-17)28(32,33)34/h4-15H,1-3H3/t26-/m0/s1.
What are the key properties of tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate?
tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate has a molecular weight of 565.47 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-benzoyloxy-3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 135008898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).