butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate

C20H16F3NO5S — CID 129270571

IUPACbutyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc2c3c(cccc3c1)C(=O)N(OSC(F)(F)F)C2=O
InChIInChI=1S/C20H16F3NO5S/c1-2-3-9-28-16(25)8-7-12-10-13-5-4-6-14-17(13)15(11-12)19(27)24(18(14)26)29-30-20(21,22)23/h4-8,10-11H,2-3,9H2,1H3/b8-7+
InChIKeyQSVAUBRMFSAIIN-BQYQJAHWSA-N
MW439.41 g/mol
LogP4.89
Rot. Bonds7

About butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate

butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate (PubChem CID 129270571) has the molecular formula C20H16F3NO5S and a molecular weight of 439.41 g/mol. Its IUPAC name is butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate
PubChem CID129270571
Molecular FormulaC20H16F3NO5S
Molecular Weight439.41 g/mol
Exact Mass439.07
IUPAC Namebutyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc2c3c(cccc3c1)C(=O)N(OSC(F)(F)F)C2=O
InChIInChI=1S/C20H16F3NO5S/c1-2-3-9-28-16(25)8-7-12-10-13-5-4-6-14-17(13)15(11-12)19(27)24(18(14)26)29-30-20(21,22)23/h4-8,10-11H,2-3,9H2,1H3/b8-7+
InChIKeyQSVAUBRMFSAIIN-BQYQJAHWSA-N
XLogP4.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate with MolForge

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Related Compounds

butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate
CID 66733998
butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate
CID 77267688
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 66733763
butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 67052573
butyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 176901661
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate
CID 126641501

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate (CID 129270571) is butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate is CCCCOC(=O)/C=C/c1cc2c3c(cccc3c1)C(=O)N(OSC(F)(F)F)C2=O.
What is the InChIKey of butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate?
The InChIKey is QSVAUBRMFSAIIN-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H16F3NO5S/c1-2-3-9-28-16(25)8-7-12-10-13-5-4-6-14-17(13)15(11-12)19(27)24(18(14)26)29-30-20(21,22)23/h4-8,10-11H,2-3,9H2,1H3/b8-7+.
What are the key properties of butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate?
butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate has a molecular weight of 439.41 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate is sourced from PubChem (CID 129270571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).