4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid

C19H16N4O4 — CID 2685750

IUPAC4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CCCn2c(=O)[nH]c3ccccc32)c(=O)c2ccccc12
InChIInChI=1S/C19H16N4O4/c24-17-13-7-2-1-6-12(13)16(18(25)26)21-23(17)11-5-10-22-15-9-4-3-8-14(15)20-19(22)27/h1-4,6-9H,5,10-11H2,(H,20,27)(H,25,26)
InChIKeyBWANHDLFXVUEEG-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.83
Rot. Bonds5

About 4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid

4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid (PubChem CID 2685750) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid
PubChem CID2685750
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CCCn2c(=O)[nH]c3ccccc32)c(=O)c2ccccc12
InChIInChI=1S/C19H16N4O4/c24-17-13-7-2-1-6-12(13)16(18(25)26)21-23(17)11-5-10-22-15-9-4-3-8-14(15)20-19(22)27/h1-4,6-9H,5,10-11H2,(H,20,27)(H,25,26)
InChIKeyBWANHDLFXVUEEG-UHFFFAOYSA-N
XLogP1.83
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid (CID 2685750) is 4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid is O=C(O)c1nn(CCCn2c(=O)[nH]c3ccccc32)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid?
The InChIKey is BWANHDLFXVUEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c24-17-13-7-2-1-6-12(13)16(18(25)26)21-23(17)11-5-10-22-15-9-4-3-8-14(15)20-19(22)27/h1-4,6-9H,5,10-11H2,(H,20,27)(H,25,26).
What are the key properties of 4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid?
4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid has a molecular weight of 364.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid is sourced from PubChem (CID 2685750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).