3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

C20H18N4O4 — CID 9143309

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C20H18N4O4/c25-18(12-16-13-6-1-2-7-14(13)19(26)23-22-16)28-11-5-10-24-17-9-4-3-8-15(17)21-20(24)27/h1-4,6-9H,5,10-12H2,(H,21,27)(H,23,26)
InChIKeyRAEBWCMTFJUSTG-UHFFFAOYSA-N
MW378.39 g/mol
LogP1.74
Rot. Bonds6

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 9143309) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID9143309
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C20H18N4O4/c25-18(12-16-13-6-1-2-7-14(13)19(26)23-22-16)28-11-5-10-24-17-9-4-3-8-15(17)21-20(24)27/h1-4,6-9H,5,10-12H2,(H,21,27)(H,23,26)
InChIKeyRAEBWCMTFJUSTG-UHFFFAOYSA-N
XLogP1.74
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 9143309) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is O=C(Cc1n[nH]c(=O)c2ccccc12)OCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is RAEBWCMTFJUSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c25-18(12-16-13-6-1-2-7-14(13)19(26)23-22-16)28-11-5-10-24-17-9-4-3-8-15(17)21-20(24)27/h1-4,6-9H,5,10-12H2,(H,21,27)(H,23,26).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 378.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 9143309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).