potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C31H29KN4O7 — CID 145402875

IUPACpotassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OCOC(=O)C(C)(C)C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+]
InChIInChI=1S/C31H30N4O7.K/c1-5-39-29-32-24-12-8-11-23(27(36)40-18-41-28(37)31(2,3)4)25(24)35(29)17-19-13-15-20(16-14-19)21-9-6-7-10-22(21)26-33-30(38)42-34-26;/h6-16H,5,17-18H2,1-4H3,(H,33,34,38);/q;+1/p-1
InChIKeyWYNQUNNBEXLTKV-UHFFFAOYSA-M
MW608.69 g/mol
LogP1.83
Rot. Bonds9

About potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 145402875) has the molecular formula C31H29KN4O7 and a molecular weight of 608.69 g/mol. Its IUPAC name is potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namepotassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID145402875
Molecular FormulaC31H29KN4O7
Molecular Weight608.69 g/mol
Exact Mass608.17
IUPAC Namepotassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OCOC(=O)C(C)(C)C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+]
InChIInChI=1S/C31H30N4O7.K/c1-5-39-29-32-24-12-8-11-23(27(36)40-18-41-28(37)31(2,3)4)25(24)35(29)17-19-13-15-20(16-14-19)21-9-6-7-10-22(21)26-33-30(38)42-34-26;/h6-16H,5,17-18H2,1-4H3,(H,33,34,38);/q;+1/p-1
InChIKeyWYNQUNNBEXLTKV-UHFFFAOYSA-M
XLogP1.83
TPSA136.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.69
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate with MolForge

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Related Compounds

potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 153446179
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137161379
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 23717105
dipotassium;bis(3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate);trihydrate
CID 71711663
prop-2-enyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69409519
2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid
CID 19378981
ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid
CID 170907724
(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 153299799
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 78144897

Frequently Asked Questions

What is the IUPAC name of potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 145402875) is potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OCOC(=O)C(C)(C)C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+].
What is the InChIKey of potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is WYNQUNNBEXLTKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H30N4O7.K/c1-5-39-29-32-24-12-8-11-23(27(36)40-18-41-28(37)31(2,3)4)25(24)35(29)17-19-13-15-20(16-14-19)21-9-6-7-10-22(21)26-33-30(38)42-34-26;/h6-16H,5,17-18H2,1-4H3,(H,33,34,38);/q;+1/p-1.
What are the key properties of potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 608.69 g/mol, XLogP of 1.83, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 145402875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).