butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate

C20H16F3NO7S — CID 126641498

IUPACbutyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C20H16F3NO7S/c1-2-3-11-30-16(25)10-8-12-7-9-15-17-13(12)5-4-6-14(17)18(26)24(19(15)27)31-32(28,29)20(21,22)23/h4-10H,2-3,11H2,1H3/b10-8+
InChIKeyBLLMEAOCTTZYGJ-CSKARUKUSA-N
MW471.41 g/mol
LogP3.57
Rot. Bonds7

About butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate

butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate (PubChem CID 126641498) has the molecular formula C20H16F3NO7S and a molecular weight of 471.41 g/mol. Its IUPAC name is butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate
PubChem CID126641498
Molecular FormulaC20H16F3NO7S
Molecular Weight471.41 g/mol
Exact Mass471.06
IUPAC Namebutyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C20H16F3NO7S/c1-2-3-11-30-16(25)10-8-12-7-9-15-17-13(12)5-4-6-14(17)18(26)24(19(15)27)31-32(28,29)20(21,22)23/h4-10H,2-3,11H2,1H3/b10-8+
InChIKeyBLLMEAOCTTZYGJ-CSKARUKUSA-N
XLogP3.57
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate (CID 126641498) is butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate?
The InChIKey is BLLMEAOCTTZYGJ-CSKARUKUSA-N. The full InChI is InChI=1S/C20H16F3NO7S/c1-2-3-11-30-16(25)10-8-12-7-9-15-17-13(12)5-4-6-14(17)18(26)24(19(15)27)31-32(28,29)20(21,22)23/h4-10H,2-3,11H2,1H3/b10-8+.
What are the key properties of butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate?
butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate has a molecular weight of 471.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate is sourced from PubChem (CID 126641498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).