ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate

C18H13BrF3NO4 — CID 34362653

IUPACethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C18H13BrF3NO4/c1-2-26-17(25)15-12(11-8-10(19)5-6-14(11)27-15)9-23-7-3-4-13(16(23)24)18(20,21)22/h3-8H,2,9H2,1H3
InChIKeyIPEBOFMDNZYMHY-UHFFFAOYSA-N
MW444.20 g/mol
LogP4.60
Rot. Bonds4

About ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate (PubChem CID 34362653) has the molecular formula C18H13BrF3NO4 and a molecular weight of 444.20 g/mol. Its IUPAC name is ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate
PubChem CID34362653
Molecular FormulaC18H13BrF3NO4
Molecular Weight444.20 g/mol
Exact Mass443.00
IUPAC Nameethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C18H13BrF3NO4/c1-2-26-17(25)15-12(11-8-10(19)5-6-14(11)27-15)9-23-7-3-4-13(16(23)24)18(20,21)22/h3-8H,2,9H2,1H3
InChIKeyIPEBOFMDNZYMHY-UHFFFAOYSA-N
XLogP4.60
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.20
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 5-bromo-3-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 34773395
ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8776317
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 8897645
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate
CID 8899004
ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 7542606
ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39042009
ethyl 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 31806044
ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 3941105
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999114

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate (CID 34362653) is ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1Cn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is IPEBOFMDNZYMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3NO4/c1-2-26-17(25)15-12(11-8-10(19)5-6-14(11)27-15)9-23-7-3-4-13(16(23)24)18(20,21)22/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 444.20 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 34362653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).