ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol

C65H68F3N3O19 — CID 160709110

IUPACethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol
SMILESCCOC(=O)c1c(O)c(O)c(C(C)=O)n1-c1ccc(F)cc1.CCOC(=O)c1c(OCCO)c(O)c(C(C)=O)n1-c1ccc(F)cc1.CCOC(=O)c1c(OCCOCc2ccccc2)c(O)c(C(C)=O)n1-c1ccc(F)cc1.OCCOCc1ccccc1
InChIInChI=1S/C24H24FNO6.C17H18FNO6.C15H14FNO5.C9H12O2/c1-3-31-24(29)21-23(32-14-13-30-15-17-7-5-4-6-8-17)22(28)20(16(2)27)26(21)19-11-9-18(25)10-12-19;1-3-24-17(23)14-16(25-9-8-20)15(22)13(10(2)21)19(14)12-6-4-11(18)5-7-12;1-3-22-15(21)12-14(20)13(19)11(8(2)18)17(12)10-6-4-9(16)5-7-10;10-6-7-11-8-9-4-2-1-3-5-9/h4-12,28H,3,13-15H2,1-2H3;4-7,20,22H,3,8-9H2,1-2H3;4-7,19-20H,3H2,1-2H3;1-5,10H,6-8H2
InChIKeyRRPREKIHSMIOFB-UHFFFAOYSA-N
MW1252.25 g/mol
LogP9.97
Rot. Bonds25

About ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol

ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol (PubChem CID 160709110) has the molecular formula C65H68F3N3O19 and a molecular weight of 1252.25 g/mol. Its IUPAC name is ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol.

Molecular Properties

Compound Nameethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol
PubChem CID160709110
Molecular FormulaC65H68F3N3O19
Molecular Weight1252.25 g/mol
Exact Mass1251.44
IUPAC Nameethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol
SMILESCCOC(=O)c1c(O)c(O)c(C(C)=O)n1-c1ccc(F)cc1.CCOC(=O)c1c(OCCO)c(O)c(C(C)=O)n1-c1ccc(F)cc1.CCOC(=O)c1c(OCCOCc2ccccc2)c(O)c(C(C)=O)n1-c1ccc(F)cc1.OCCOCc1ccccc1
InChIInChI=1S/C24H24FNO6.C17H18FNO6.C15H14FNO5.C9H12O2/c1-3-31-24(29)21-23(32-14-13-30-15-17-7-5-4-6-8-17)22(28)20(16(2)27)26(21)19-11-9-18(25)10-12-19;1-3-24-17(23)14-16(25-9-8-20)15(22)13(10(2)21)19(14)12-6-4-11(18)5-7-12;1-3-22-15(21)12-14(20)13(19)11(8(2)18)17(12)10-6-4-9(16)5-7-10;10-6-7-11-8-9-4-2-1-3-5-9/h4-12,28H,3,13-15H2,1-2H3;4-7,20,22H,3,8-9H2,1-2H3;4-7,19-20H,3H2,1-2H3;1-5,10H,6-8H2
InChIKeyRRPREKIHSMIOFB-UHFFFAOYSA-N
XLogP9.97
TPSA303.20 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001252.25
LogP ≤ 59.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol?
The IUPAC name of ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol (CID 160709110) is ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol.
What is the SMILES notation for ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol?
The canonical SMILES for ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol is CCOC(=O)c1c(O)c(O)c(C(C)=O)n1-c1ccc(F)cc1.CCOC(=O)c1c(OCCO)c(O)c(C(C)=O)n1-c1ccc(F)cc1.CCOC(=O)c1c(OCCOCc2ccccc2)c(O)c(C(C)=O)n1-c1ccc(F)cc1.OCCOCc1ccccc1.
What is the InChIKey of ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol?
The InChIKey is RRPREKIHSMIOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO6.C17H18FNO6.C15H14FNO5.C9H12O2/c1-3-31-24(29)21-23(32-14-13-30-15-17-7-5-4-6-8-17)22(28)20(16(2)27)26(21)19-11-9-18(25)10-12-19;1-3-24-17(23)14-16(25-9-8-20)15(22)13(10(2)21)19(14)12-6-4-11(18)5-7-12;1-3-22-15(21)12-14(20)13(19)11(8(2)18)17(12)10-6-4-9(16)5-7-10;10-6-7-11-8-9-4-2-1-3-5-9/h4-12,28H,3,13-15H2,1-2H3;4-7,20,22H,3,8-9H2,1-2H3;4-7,19-20H,3H2,1-2H3;1-5,10H,6-8H2.
What are the key properties of ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol?
ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol has a molecular weight of 1252.25 g/mol, XLogP of 9.97, 25 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol is sourced from PubChem (CID 160709110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).