ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid

C64H76N4O11 — CID 159015572

IUPACethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid
SMILESCC(=O)CC(C)c1ccccc1.CC(CC(=O)O)c1ccccc1.CC(Cc1cc(C(=O)O)n[nH]1)c1ccccc1.CCOC(=O)C(=O)CC(=O)CC(C)c1ccccc1.CCOC(=O)c1cc(CC(C)c2ccccc2)[nH]n1
InChIInChI=1S/C15H18N2O2.C15H18O4.C13H14N2O2.C11H14O.C10H12O2/c1-3-19-15(18)14-10-13(16-17-14)9-11(2)12-7-5-4-6-8-12;1-3-19-15(18)14(17)10-13(16)9-11(2)12-7-5-4-6-8-12;1-9(10-5-3-2-4-6-10)7-11-8-12(13(16)17)15-14-11;1-9(8-10(2)12)11-6-4-3-5-7-11;1-8(7-10(11)12)9-5-3-2-4-6-9/h4-8,10-11H,3,9H2,1-2H3,(H,16,17);4-8,11H,3,9-10H2,1-2H3;2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17);3-7,9H,8H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12)
InChIKeyJTAUESPFFCWAMX-UHFFFAOYSA-N
MW1077.33 g/mol
LogP12.69
Rot. Bonds22

About ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid

ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 159015572) has the molecular formula C64H76N4O11 and a molecular weight of 1077.33 g/mol. Its IUPAC name is ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid
PubChem CID159015572
Molecular FormulaC64H76N4O11
Molecular Weight1077.33 g/mol
Exact Mass1076.55
IUPAC Nameethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid
SMILESCC(=O)CC(C)c1ccccc1.CC(CC(=O)O)c1ccccc1.CC(Cc1cc(C(=O)O)n[nH]1)c1ccccc1.CCOC(=O)C(=O)CC(=O)CC(C)c1ccccc1.CCOC(=O)c1cc(CC(C)c2ccccc2)[nH]n1
InChIInChI=1S/C15H18N2O2.C15H18O4.C13H14N2O2.C11H14O.C10H12O2/c1-3-19-15(18)14-10-13(16-17-14)9-11(2)12-7-5-4-6-8-12;1-3-19-15(18)14(17)10-13(16)9-11(2)12-7-5-4-6-8-12;1-9(10-5-3-2-4-6-10)7-11-8-12(13(16)17)15-14-11;1-9(8-10(2)12)11-6-4-3-5-7-11;1-8(7-10(11)12)9-5-3-2-4-6-9/h4-8,10-11H,3,9H2,1-2H3,(H,16,17);4-8,11H,3,9-10H2,1-2H3;2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17);3-7,9H,8H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12)
InChIKeyJTAUESPFFCWAMX-UHFFFAOYSA-N
XLogP12.69
TPSA235.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.33
LogP ≤ 512.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid (CID 159015572) is ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid is CC(=O)CC(C)c1ccccc1.CC(CC(=O)O)c1ccccc1.CC(Cc1cc(C(=O)O)n[nH]1)c1ccccc1.CCOC(=O)C(=O)CC(=O)CC(C)c1ccccc1.CCOC(=O)c1cc(CC(C)c2ccccc2)[nH]n1.
What is the InChIKey of ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is JTAUESPFFCWAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2.C15H18O4.C13H14N2O2.C11H14O.C10H12O2/c1-3-19-15(18)14-10-13(16-17-14)9-11(2)12-7-5-4-6-8-12;1-3-19-15(18)14(17)10-13(16)9-11(2)12-7-5-4-6-8-12;1-9(10-5-3-2-4-6-10)7-11-8-12(13(16)17)15-14-11;1-9(8-10(2)12)11-6-4-3-5-7-11;1-8(7-10(11)12)9-5-3-2-4-6-9/h4-8,10-11H,3,9H2,1-2H3,(H,16,17);4-8,11H,3,9-10H2,1-2H3;2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17);3-7,9H,8H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12).
What are the key properties of ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid?
ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 1077.33 g/mol, XLogP of 12.69, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-6-phenylheptanoate;ethyl 5-(2-phenylpropyl)-1H-pyrazole-3-carboxylate;3-phenylbutanoic acid;4-phenylpentan-2-one;5-(2-phenylpropyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 159015572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).