[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C21H15N5O5 — CID 2416177

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESN#CC(=C(O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H15N5O5/c22-9-14(19-23-15-7-3-4-8-16(15)24-19)17(27)11-31-18(28)10-26-21(30)13-6-2-1-5-12(13)20(29)25-26/h1-8,27H,10-11H2,(H,23,24)(H,25,29)
InChIKeyOMUFECACIVWSFK-UHFFFAOYSA-N
MW417.38 g/mol
LogP1.60
Rot. Bonds5

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 2416177) has the molecular formula C21H15N5O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID2416177
Molecular FormulaC21H15N5O5
Molecular Weight417.38 g/mol
Exact Mass417.11
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESN#CC(=C(O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H15N5O5/c22-9-14(19-23-15-7-3-4-8-16(15)24-19)17(27)11-31-18(28)10-26-21(30)13-6-2-1-5-12(13)20(29)25-26/h1-8,27H,10-11H2,(H,23,24)(H,25,29)
InChIKeyOMUFECACIVWSFK-UHFFFAOYSA-N
XLogP1.60
TPSA153.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 135466206
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 135847672
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
CID 137300436
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate
CID 135427148
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-oxo-1H-quinoline-2-carboxylate
CID 135596701
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-hydroxynaphthalene-2-carboxylate
CID 135419076
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 136793153

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 2416177) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is N#CC(=C(O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is OMUFECACIVWSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O5/c22-9-14(19-23-15-7-3-4-8-16(15)24-19)17(27)11-31-18(28)10-26-21(30)13-6-2-1-5-12(13)20(29)25-26/h1-8,27H,10-11H2,(H,23,24)(H,25,29).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 417.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 2416177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).