methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate

C18H14N2O3 — CID 150965122

IUPACmethyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate
SMILESCOC(=O)CC(=O)c1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C18H14N2O3/c1-23-16(22)11-15(21)18-14-10-6-5-9-13(14)17(19-20-18)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyLMXJYLXRONXZKV-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.04
Rot. Bonds4

About methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate

methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate (PubChem CID 150965122) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate
PubChem CID150965122
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Namemethyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate
SMILESCOC(=O)CC(=O)c1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C18H14N2O3/c1-23-16(22)11-15(21)18-14-10-6-5-9-13(14)17(19-20-18)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyLMXJYLXRONXZKV-UHFFFAOYSA-N
XLogP3.04
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
1-(2-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7580384
N-methyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580453
dimethyl 1-phenylisoquinoline-3,4-dicarboxylate
CID 11858745
N-(2-methoxyethyl)-4-phenylphthalazin-1-amine
CID 6405351
N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580579
(2S)-N-(2-methoxyethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 8740845
methyl 4-(4-methoxyphthalazin-1-yl)benzoate
CID 23993030
methyl 2-(2,4-diphenylquinolin-3-yl)sulfanylacetate
CID 73356894
methyl 2-[ethyl-(5-phenyl-2H-triazole-4-carbonyl)amino]acetate
CID 166230172
2-(4-phenylphthalazin-1-yl)sulfanyl-N-[(2R)-2-phenylpropyl]acetamide
CID 7580429
1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7915597

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate?
The IUPAC name of methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate (CID 150965122) is methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate?
The canonical SMILES for methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate is COC(=O)CC(=O)c1nnc(-c2ccccc2)c2ccccc12.
What is the InChIKey of methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate?
The InChIKey is LMXJYLXRONXZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-23-16(22)11-15(21)18-14-10-6-5-9-13(14)17(19-20-18)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate?
methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate has a molecular weight of 306.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(4-phenylphthalazin-1-yl)propanoate is sourced from PubChem (CID 150965122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).