butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate

C22H23N3O5 — CID 27844184

IUPACbutyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H23N3O5/c1-2-3-14-30-22(29)15-8-10-16(11-9-15)23-19(26)12-13-25-21(28)18-7-5-4-6-17(18)20(27)24-25/h4-11H,2-3,12-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyNAJKCPUUROKJBX-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.68
Rot. Bonds8

About butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate

butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate (PubChem CID 27844184) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate
PubChem CID27844184
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namebutyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H23N3O5/c1-2-3-14-30-22(29)15-8-10-16(11-9-15)23-19(26)12-13-25-21(28)18-7-5-4-6-17(18)20(27)24-25/h4-11H,2-3,12-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyNAJKCPUUROKJBX-UHFFFAOYSA-N
XLogP2.68
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 652550
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 36544756
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158
butyl 4-(decanoylamino)benzoate
CID 3404776
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 40723461
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethylphenyl)acetamide
CID 40711272
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide
CID 18162052
butyl 4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]benzoate
CID 9466611
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 37246021
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate?
The IUPAC name of butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate (CID 27844184) is butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate.
What is the SMILES notation for butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate?
The canonical SMILES for butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1.
What is the InChIKey of butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate?
The InChIKey is NAJKCPUUROKJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-2-3-14-30-22(29)15-8-10-16(11-9-15)23-19(26)12-13-25-21(28)18-7-5-4-6-17(18)20(27)24-25/h4-11H,2-3,12-14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate?
butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate has a molecular weight of 409.44 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 27844184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).