5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one

C25H24F3NO4S — CID 90039799

IUPAC5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4cccc(C(F)(F)F)c4)C=CC=C3)ccc21
InChIInChI=1S/C25H24F3NO4S/c1-4-29-20-11-10-17(15-21(20)33-16-23(2,3)22(29)30)24(12-5-6-13-24)34(31,32)19-9-7-8-18(14-19)25(26,27)28/h5-15H,4,16H2,1-3H3
InChIKeyMVKSLCNLZNYHIW-UHFFFAOYSA-N
MW491.53 g/mol
LogP5.27
Rot. Bonds4

About 5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one

5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one (PubChem CID 90039799) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one
PubChem CID90039799
Molecular FormulaC25H24F3NO4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4cccc(C(F)(F)F)c4)C=CC=C3)ccc21
InChIInChI=1S/C25H24F3NO4S/c1-4-29-20-11-10-17(15-21(20)33-16-23(2,3)22(29)30)24(12-5-6-13-24)34(31,32)19-9-7-8-18(14-19)25(26,27)28/h5-15H,4,16H2,1-3H3
InChIKeyMVKSLCNLZNYHIW-UHFFFAOYSA-N
XLogP5.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one (CID 90039799) is 5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one is CCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4cccc(C(F)(F)F)c4)C=CC=C3)ccc21.
What is the InChIKey of 5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one?
The InChIKey is MVKSLCNLZNYHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-4-29-20-11-10-17(15-21(20)33-16-23(2,3)22(29)30)24(12-5-6-13-24)34(31,32)19-9-7-8-18(14-19)25(26,27)28/h5-15H,4,16H2,1-3H3.
What are the key properties of 5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one?
5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one has a molecular weight of 491.53 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3-dimethyl-8-[1-[3-(trifluoromethyl)phenyl]sulfonylcyclopenta-2,4-dien-1-yl]-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 90039799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).