ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate

C61H27F19N8O4 — CID 136679809

IUPACethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(-n3cc(COc4c(F)c(F)c(-c5c6nc(c(-c7c(F)c(F)c(F)c(F)c7F)c7ccc([nH]7)c(-c7c(F)c(F)c(F)c(F)c7F)c7nc(c(-c8c(F)c(F)c(F)c(F)c8F)c8ccc5[nH]8)C=C7)C=C6)c(F)c4F)nn3)cc2c1=O
InChIInChI=1S/C61H27F19N8O4/c1-3-87-17-22(61(90)91-4-2)59(89)21-15-20(5-14-31(21)87)88-16-19(85-86-88)18-92-60-57(79)46(68)39(47(69)58(60)80)35-29-12-10-27(83-29)33(37-42(64)50(72)55(77)51(73)43(37)65)25-8-6-23(81-25)32(36-40(62)48(70)54(76)49(71)41(36)63)24-7-9-26(82-24)34(28-11-13-30(35)84-28)38-44(66)52(74)56(78)53(75)45(38)67/h5-17,81,84H,3-4,18H2,1-2H3/b32-23+,32-24+,33-25+,33-27+,34-26+,34-28+,35-29+,35-30+
InChIKeyCVYOCEAAEUPNJH-ALBXXUEKSA-N
MW1296.90 g/mol
LogP15.64
Rot. Bonds11

About ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate

ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate (PubChem CID 136679809) has the molecular formula C61H27F19N8O4 and a molecular weight of 1296.90 g/mol. Its IUPAC name is ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate
PubChem CID136679809
Molecular FormulaC61H27F19N8O4
Molecular Weight1296.90 g/mol
Exact Mass1296.19
IUPAC Nameethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(-n3cc(COc4c(F)c(F)c(-c5c6nc(c(-c7c(F)c(F)c(F)c(F)c7F)c7ccc([nH]7)c(-c7c(F)c(F)c(F)c(F)c7F)c7nc(c(-c8c(F)c(F)c(F)c(F)c8F)c8ccc5[nH]8)C=C7)C=C6)c(F)c4F)nn3)cc2c1=O
InChIInChI=1S/C61H27F19N8O4/c1-3-87-17-22(61(90)91-4-2)59(89)21-15-20(5-14-31(21)87)88-16-19(85-86-88)18-92-60-57(79)46(68)39(47(69)58(60)80)35-29-12-10-27(83-29)33(37-42(64)50(72)55(77)51(73)43(37)65)25-8-6-23(81-25)32(36-40(62)48(70)54(76)49(71)41(36)63)24-7-9-26(82-24)34(28-11-13-30(35)84-28)38-44(66)52(74)56(78)53(75)45(38)67/h5-17,81,84H,3-4,18H2,1-2H3/b32-23+,32-24+,33-25+,33-27+,34-26+,34-28+,35-29+,35-30+
InChIKeyCVYOCEAAEUPNJH-ALBXXUEKSA-N
XLogP15.64
TPSA145.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.90
LogP ≤ 515.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate (CID 136679809) is ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2ccc(-n3cc(COc4c(F)c(F)c(-c5c6nc(c(-c7c(F)c(F)c(F)c(F)c7F)c7ccc([nH]7)c(-c7c(F)c(F)c(F)c(F)c7F)c7nc(c(-c8c(F)c(F)c(F)c(F)c8F)c8ccc5[nH]8)C=C7)C=C6)c(F)c4F)nn3)cc2c1=O.
What is the InChIKey of ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate?
The InChIKey is CVYOCEAAEUPNJH-ALBXXUEKSA-N. The full InChI is InChI=1S/C61H27F19N8O4/c1-3-87-17-22(61(90)91-4-2)59(89)21-15-20(5-14-31(21)87)88-16-19(85-86-88)18-92-60-57(79)46(68)39(47(69)58(60)80)35-29-12-10-27(83-29)33(37-42(64)50(72)55(77)51(73)43(37)65)25-8-6-23(81-25)32(36-40(62)48(70)54(76)49(71)41(36)63)24-7-9-26(82-24)34(28-11-13-30(35)84-28)38-44(66)52(74)56(78)53(75)45(38)67/h5-17,81,84H,3-4,18H2,1-2H3/b32-23+,32-24+,33-25+,33-27+,34-26+,34-28+,35-29+,35-30+.
What are the key properties of ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate?
ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate has a molecular weight of 1296.90 g/mol, XLogP of 15.64, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-oxo-6-[4-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]triazol-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 136679809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).