butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

C15H18N2O4 — CID 652550

IUPACbutyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESCCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H18N2O4/c1-2-3-10-21-13(18)8-9-17-15(20)12-7-5-4-6-11(12)14(19)16-17/h4-7H,2-3,8-10H2,1H3,(H,16,19)
InChIKeyLKQQLTUSZYWCIR-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.42
Rot. Bonds6

About butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (PubChem CID 652550) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
PubChem CID652550
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namebutyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESCCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C15H18N2O4/c1-2-3-10-21-13(18)8-9-17-15(20)12-7-5-4-6-11(12)14(19)16-17/h4-7H,2-3,8-10H2,1H3,(H,16,19)
InChIKeyLKQQLTUSZYWCIR-UHFFFAOYSA-N
XLogP1.42
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate
CID 27844184
methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate
CID 43378338
N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide
CID 78855628
2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24518425
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide
CID 95132698
N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 27682645
ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
CID 63898896
N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 119406745
ethyl 3-[4-(1,4-dioxo-3H-phthalazin-2-yl)butanoylhydrazinylidene]butanoate
CID 134811771
(4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 55381192
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid
CID 119955260

Frequently Asked Questions

What is the IUPAC name of butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The IUPAC name of butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (CID 652550) is butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.
What is the SMILES notation for butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The canonical SMILES for butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is CCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The InChIKey is LKQQLTUSZYWCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-3-10-21-13(18)8-9-17-15(20)12-7-5-4-6-11(12)14(19)16-17/h4-7H,2-3,8-10H2,1H3,(H,16,19).
What are the key properties of butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate has a molecular weight of 290.32 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is sourced from PubChem (CID 652550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).