3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C26H22N4O4 — CID 137161379

IUPAC3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1nc2cccc(C(C)=O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C26H22N4O4/c1-3-33-25-27-22-10-6-9-19(16(2)31)23(22)30(25)15-17-11-13-18(14-12-17)20-7-4-5-8-21(20)24-28-26(32)34-29-24/h4-14H,3,15H2,1-2H3,(H,28,29,32)
InChIKeyCXRKQSKMMJBQQJ-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.70
Rot. Bonds7

About 3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137161379) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137161379
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1nc2cccc(C(C)=O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C26H22N4O4/c1-3-33-25-27-22-10-6-9-19(16(2)31)23(22)30(25)15-17-11-13-18(14-12-17)20-7-4-5-8-21(20)24-28-26(32)34-29-24/h4-14H,3,15H2,1-2H3,(H,28,29,32)
InChIKeyCXRKQSKMMJBQQJ-UHFFFAOYSA-N
XLogP4.70
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 138707452
(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
2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 140767813
3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 138744446
1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone
CID 146619235
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
(1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate
CID 138630780
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
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
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
prop-2-enyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69409519

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 137161379) is 3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCOc1nc2cccc(C(C)=O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is CXRKQSKMMJBQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-3-33-25-27-22-10-6-9-19(16(2)31)23(22)30(25)15-17-11-13-18(14-12-17)20-7-4-5-8-21(20)24-28-26(32)34-29-24/h4-14H,3,15H2,1-2H3,(H,28,29,32).
What are the key properties of 3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 454.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137161379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).