acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate

C28H24F3NO5 — CID 91498889

IUPACacetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate
SMILESCCC(C(=O)OOOC(C)=O)c1cn(Cc2ccccc2)c2cccc(-c3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C28H24F3NO5/c1-3-22(27(34)36-37-35-18(2)33)24-17-32(16-19-8-5-4-6-9-19)25-11-7-10-23(26(24)25)20-12-14-21(15-13-20)28(29,30)31/h4-15,17,22H,3,16H2,1-2H3
InChIKeySRPAYHBGWJMGIJ-UHFFFAOYSA-N
MW511.50 g/mol
LogP6.82
Rot. Bonds8

About acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate

acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate (PubChem CID 91498889) has the molecular formula C28H24F3NO5 and a molecular weight of 511.50 g/mol. Its IUPAC name is acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate.

Molecular Properties

Compound Nameacetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate
PubChem CID91498889
Molecular FormulaC28H24F3NO5
Molecular Weight511.50 g/mol
Exact Mass511.16
IUPAC Nameacetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate
SMILESCCC(C(=O)OOOC(C)=O)c1cn(Cc2ccccc2)c2cccc(-c3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C28H24F3NO5/c1-3-22(27(34)36-37-35-18(2)33)24-17-32(16-19-8-5-4-6-9-19)25-11-7-10-23(26(24)25)20-12-14-21(15-13-20)28(29,30)31/h4-15,17,22H,3,16H2,1-2H3
InChIKeySRPAYHBGWJMGIJ-UHFFFAOYSA-N
XLogP6.82
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate?
The IUPAC name of acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate (CID 91498889) is acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate.
What is the SMILES notation for acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate?
The canonical SMILES for acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate is CCC(C(=O)OOOC(C)=O)c1cn(Cc2ccccc2)c2cccc(-c3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate?
The InChIKey is SRPAYHBGWJMGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO5/c1-3-22(27(34)36-37-35-18(2)33)24-17-32(16-19-8-5-4-6-9-19)25-11-7-10-23(26(24)25)20-12-14-21(15-13-20)28(29,30)31/h4-15,17,22H,3,16H2,1-2H3.
What are the key properties of acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate?
acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate has a molecular weight of 511.50 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy 2-[1-benzyl-4-[4-(trifluoromethyl)phenyl]indol-3-yl]butaneperoxoate is sourced from PubChem (CID 91498889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).