[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate

C22H15N3O5 — CID 3347920

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESN#CC(=C(O)COC(=O)c1cc(O)c2ccccc2c1O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H15N3O5/c23-10-15(21-24-16-7-3-4-8-17(16)25-21)19(27)11-30-22(29)14-9-18(26)12-5-1-2-6-13(12)20(14)28/h1-9,26-28H,11H2,(H,24,25)
InChIKeyGMBZZGNKMUSDOK-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.78
Rot. Bonds4

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 3347920) has the molecular formula C22H15N3O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID3347920
Molecular FormulaC22H15N3O5
Molecular Weight401.38 g/mol
Exact Mass401.10
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESN#CC(=C(O)COC(=O)c1cc(O)c2ccccc2c1O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H15N3O5/c23-10-15(21-24-16-7-3-4-8-17(16)25-21)19(27)11-30-22(29)14-9-18(26)12-5-1-2-6-13(12)20(14)28/h1-9,26-28H,11H2,(H,24,25)
InChIKeyGMBZZGNKMUSDOK-UHFFFAOYSA-N
XLogP3.78
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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] 5-bromo-2-hydroxybenzoate
CID 2365241
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 5202838
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-oxo-1H-quinoline-2-carboxylate
CID 135596701
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate
CID 137266451
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2400006
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 135724713
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-4-nitrobenzoate
CID 5121446
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 135828476
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 135765570

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 3347920) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate is N#CC(=C(O)COC(=O)c1cc(O)c2ccccc2c1O)c1nc2ccccc2[nH]1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is GMBZZGNKMUSDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5/c23-10-15(21-24-16-7-3-4-8-17(16)25-21)19(27)11-30-22(29)14-9-18(26)12-5-1-2-6-13(12)20(14)28/h1-9,26-28H,11H2,(H,24,25).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 401.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 3347920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).