ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate

C21H15F3N2O3 — CID 176536859

IUPACethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc3c4c(cccc24)CNC3=C=O)c1C(F)(F)F
InChIInChI=1S/C21H15F3N2O3/c1-2-29-20(28)15-8-9-26(19(15)21(22,23)24)17-7-6-13-16(11-27)25-10-12-4-3-5-14(17)18(12)13/h3-9,25H,2,10H2,1H3
InChIKeyNFHVGHDVXRRSLW-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.10
Rot. Bonds3

About ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate

ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 176536859) has the molecular formula C21H15F3N2O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID176536859
Molecular FormulaC21H15F3N2O3
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Nameethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc3c4c(cccc24)CNC3=C=O)c1C(F)(F)F
InChIInChI=1S/C21H15F3N2O3/c1-2-29-20(28)15-8-9-26(19(15)21(22,23)24)17-7-6-13-16(11-27)25-10-12-4-3-5-14(17)18(12)13/h3-9,25H,2,10H2,1H3
InChIKeyNFHVGHDVXRRSLW-UHFFFAOYSA-N
XLogP4.10
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[8-methyl-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 176517846
ethyl 1-[8-cyano-2-(oxomethylidene)-1H-benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 176517808
1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide
CID 176517805
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 170012242
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201
ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate
CID 167676131
ethyl 1-[6-(2,3-dihydro-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118627943
ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
CID 1191908
ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate
CID 43841999
ethyl 2-isocyanato-3-(trifluoromethyl)benzoate
CID 150058107
tert-butyl 5-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146285364

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate (CID 176536859) is ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc3c4c(cccc24)CNC3=C=O)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is NFHVGHDVXRRSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3/c1-2-29-20(28)15-8-9-26(19(15)21(22,23)24)17-7-6-13-16(11-27)25-10-12-4-3-5-14(17)18(12)13/h3-9,25H,2,10H2,1H3.
What are the key properties of ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate?
ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 400.36 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 176536859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).