ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate)

C56H52N8O12 — CID 139087202

IUPACethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate)
SMILESCCOC(C)=O.CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/2C26H22N4O5.C4H8O2/c2*1-3-34-25-27-21-10-6-9-20(24(31)33-2)22(21)30(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-28-26(32)35-29-23;1-3-6-4(2)5/h2*4-14H,3,15H2,1-2H3,(H,28,29,32);3H2,1-2H3
InChIKeyQRVPWPPXVJECSD-UHFFFAOYSA-N
MW1029.08 g/mol
LogP9.13
Rot. Bonds15

About ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate)

ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate) (PubChem CID 139087202) has the molecular formula C56H52N8O12 and a molecular weight of 1029.08 g/mol. Its IUPAC name is ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate).

Molecular Properties

Compound Nameethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate)
PubChem CID139087202
Molecular FormulaC56H52N8O12
Molecular Weight1029.08 g/mol
Exact Mass1028.37
IUPAC Nameethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate)
SMILESCCOC(C)=O.CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/2C26H22N4O5.C4H8O2/c2*1-3-34-25-27-21-10-6-9-20(24(31)33-2)22(21)30(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-28-26(32)35-29-23;1-3-6-4(2)5/h2*4-14H,3,15H2,1-2H3,(H,28,29,32);3H2,1-2H3
InChIKeyQRVPWPPXVJECSD-UHFFFAOYSA-N
XLogP9.13
TPSA250.78 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.08
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Candesartan
CID 2541
Azilsartan
CID 135415867
Candesartan Cilexetil
CID 2540
Azilsartan Medoxomil
CID 135409642
Azilsartan Kamedoxomil
CID 23699544
Methyl candesartan
CID 15654696
Methyl 2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-biphenyl-4-yl)methyl)-1H-benz-imidazole-7-carboxylate
CID 135723831
methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 10505218
Methyl 2-butyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate
CID 14962909
methyl 2-methoxy-1-[[2'-(1H-tetrazol-5-yl)-biphenyl-4-yl]methyl]benzimidazole-7-carboxylate
CID 15654730
ethyl 2-propoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate
CID 15654731
2-Butoxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid methyl ester
CID 15654732

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate)?
The IUPAC name of ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate) (CID 139087202) is ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate).
What is the SMILES notation for ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate)?
The canonical SMILES for ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate) is CCOC(C)=O.CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.
What is the InChIKey of ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate)?
The InChIKey is QRVPWPPXVJECSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H22N4O5.C4H8O2/c2*1-3-34-25-27-21-10-6-9-20(24(31)33-2)22(21)30(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-28-26(32)35-29-23;1-3-6-4(2)5/h2*4-14H,3,15H2,1-2H3,(H,28,29,32);3H2,1-2H3.
What are the key properties of ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate)?
ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate) has a molecular weight of 1029.08 g/mol, XLogP of 9.13, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;bis(methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate) is sourced from PubChem (CID 139087202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).