ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one

C52H52N8O4 — CID 159432449

IUPACethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one
SMILESCCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)C(C)=O.Cc1ccc2nc(-n3[nH]c(C)c(Cc4ccc(-c5ccccc5)cc4)c3=O)[nH]c2c1.Cc1ccc2nc(NN)[nH]c2c1
InChIInChI=1S/C25H22N4O.C19H20O3.C8H10N4/c1-16-8-13-22-23(14-16)27-25(26-22)29-24(30)21(17(2)28-29)15-18-9-11-20(12-10-18)19-6-4-3-5-7-19;1-3-22-19(21)18(14(2)20)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16;1-5-2-3-6-7(4-5)11-8(10-6)12-9/h3-14,28H,15H2,1-2H3,(H,26,27);4-12,18H,3,13H2,1-2H3;2-4H,9H2,1H3,(H2,10,11,12)
InChIKeyYKJWHKZXPXEBSE-UHFFFAOYSA-N
MW853.04 g/mol
LogP9.74
Rot. Bonds11

About ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one

ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one (PubChem CID 159432449) has the molecular formula C52H52N8O4 and a molecular weight of 853.04 g/mol. Its IUPAC name is ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Nameethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one
PubChem CID159432449
Molecular FormulaC52H52N8O4
Molecular Weight853.04 g/mol
Exact Mass852.41
IUPAC Nameethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one
SMILESCCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)C(C)=O.Cc1ccc2nc(-n3[nH]c(C)c(Cc4ccc(-c5ccccc5)cc4)c3=O)[nH]c2c1.Cc1ccc2nc(NN)[nH]c2c1
InChIInChI=1S/C25H22N4O.C19H20O3.C8H10N4/c1-16-8-13-22-23(14-16)27-25(26-22)29-24(30)21(17(2)28-29)15-18-9-11-20(12-10-18)19-6-4-3-5-7-19;1-3-22-19(21)18(14(2)20)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16;1-5-2-3-6-7(4-5)11-8(10-6)12-9/h3-14,28H,15H2,1-2H3,(H,26,27);4-12,18H,3,13H2,1-2H3;2-4H,9H2,1H3,(H2,10,11,12)
InChIKeyYKJWHKZXPXEBSE-UHFFFAOYSA-N
XLogP9.74
TPSA176.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 59.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one?
The IUPAC name of ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one (CID 159432449) is ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one is CCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)C(C)=O.Cc1ccc2nc(-n3[nH]c(C)c(Cc4ccc(-c5ccccc5)cc4)c3=O)[nH]c2c1.Cc1ccc2nc(NN)[nH]c2c1.
What is the InChIKey of ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one?
The InChIKey is YKJWHKZXPXEBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O.C19H20O3.C8H10N4/c1-16-8-13-22-23(14-16)27-25(26-22)29-24(30)21(17(2)28-29)15-18-9-11-20(12-10-18)19-6-4-3-5-7-19;1-3-22-19(21)18(14(2)20)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16;1-5-2-3-6-7(4-5)11-8(10-6)12-9/h3-14,28H,15H2,1-2H3,(H,26,27);4-12,18H,3,13H2,1-2H3;2-4H,9H2,1H3,(H2,10,11,12).
What are the key properties of ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one?
ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one has a molecular weight of 853.04 g/mol, XLogP of 9.74, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[(4-phenylphenyl)methyl]butanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine;5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 159432449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).