3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione

C74H78F6N6O16 — CID 161492264

IUPAC3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione
SMILESC/N=C/c1ccccc1O.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.O=C(CC(=O)C(F)(F)F)C(F)(F)F.O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(O)C1CCC=N1.O=C(O)c1ccc2ccccc2n1.O=C(O)c1ccccn1.Oc1ccccc1-n1cccn1
InChIInChI=1S/C15H12O2.C11H20O2.C10H7NO2.C9H8N2O.C8H9NO.C6H5NO2.C5H2F6O2.C5H7NO2.C5H8O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;7-5(8)4-2-1-3-6-4;1-4(6)3-5(2)7/h1-10H,11H2;7H2,1-6H3;1-6H,(H,12,13);1-7,12H;2-6,10H,1H3;1-4H,(H,8,9);1H2;3-4H,1-2H2,(H,7,8);3H2,1-2H3/b;;;;9-6+;;;;
InChIKeyWFTPSUCZFZDKTE-DZOMUUACSA-N
MW1421.45 g/mol
LogP13.98
Rot. Bonds15

About 3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione

3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 161492264) has the molecular formula C74H78F6N6O16 and a molecular weight of 1421.45 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Name3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID161492264
Molecular FormulaC74H78F6N6O16
Molecular Weight1421.45 g/mol
Exact Mass1420.54
IUPAC Name3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione
SMILESC/N=C/c1ccccc1O.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.O=C(CC(=O)C(F)(F)F)C(F)(F)F.O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(O)C1CCC=N1.O=C(O)c1ccc2ccccc2n1.O=C(O)c1ccccn1.Oc1ccccc1-n1cccn1
InChIInChI=1S/C15H12O2.C11H20O2.C10H7NO2.C9H8N2O.C8H9NO.C6H5NO2.C5H2F6O2.C5H7NO2.C5H8O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;7-5(8)4-2-1-3-6-4;1-4(6)3-5(2)7/h1-10H,11H2;7H2,1-6H3;1-6H,(H,12,13);1-7,12H;2-6,10H,1H3;1-4H,(H,8,9);1H2;3-4H,1-2H2,(H,7,8);3H2,1-2H3/b;;;;9-6+;;;;
InChIKeyWFTPSUCZFZDKTE-DZOMUUACSA-N
XLogP13.98
TPSA357.24 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.45
LogP ≤ 513.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione with MolForge

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Related Compounds

1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol
CID 158244230
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;octakis(iridium);2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid
CID 158851604
1,8a-dihydroquinoline-2-carboxylic acid;3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione
CID 159523205
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-1-ium-1-yl-(1H-pyrazol-2-ium-2-yl)-di(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol
CID 160164664
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;(Z)-N-methyl-4-methyliminopent-2-en-2-amine;1-phenylisoquinoline;2-phenylpyridine;pyridine-2-carboxylic acid;quinolin-8-ol
CID 160377033
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid;quinoline-2-carboxylic acid
CID 160741657
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-(methyliminomethyl)phenol;N-methylquinolin-8-amine;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid;quinolin-8-ol
CID 167712910
1,5-dimethylpyrazole-3-carboxylic acid;2-(methyliminomethyl)phenol;2-pyrazol-1-ylphenol;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol
CID 163678496

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of 3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione (CID 161492264) is 3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for 3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for 3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione is C/N=C/c1ccccc1O.CC(=O)CC(C)=O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.O=C(CC(=O)C(F)(F)F)C(F)(F)F.O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(O)C1CCC=N1.O=C(O)c1ccc2ccccc2n1.O=C(O)c1ccccn1.Oc1ccccc1-n1cccn1.
What is the InChIKey of 3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is WFTPSUCZFZDKTE-DZOMUUACSA-N. The full InChI is InChI=1S/C15H12O2.C11H20O2.C10H7NO2.C9H8N2O.C8H9NO.C6H5NO2.C5H2F6O2.C5H7NO2.C5H8O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;7-5(8)4-2-1-3-6-4;1-4(6)3-5(2)7/h1-10H,11H2;7H2,1-6H3;1-6H,(H,12,13);1-7,12H;2-6,10H,1H3;1-4H,(H,8,9);1H2;3-4H,1-2H2,(H,7,8);3H2,1-2H3/b;;;;9-6+;;;;.
What are the key properties of 3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione?
3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 1421.45 g/mol, XLogP of 13.98, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyrrole-2-carboxylic acid;1,3-diphenylpropane-1,3-dione;1,1,1,5,5,5-hexafluoropentane-2,4-dione;2-(methyliminomethyl)phenol;pentane-2,4-dione;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;quinoline-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 161492264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).