7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid

C26H22N4O5 — CID 139619630

IUPAC7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid
SMILESCCCOc1nc2c(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)ccc(C(=O)O)c2[nH]1
InChIInChI=1S/C26H22N4O5/c1-2-13-34-25-27-21-17(11-12-20(24(31)32)22(21)28-25)14-15-7-9-16(10-8-15)18-5-3-4-6-19(18)23-29-26(33)35-30-23/h3-12H,2,13-14H2,1H3,(H,27,28)(H,31,32)(H,29,30,33)
InChIKeyBAYSMBSBSMBUGK-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.65
Rot. Bonds8

About 7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid

7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid (PubChem CID 139619630) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is 7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid
PubChem CID139619630
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Name7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid
SMILESCCCOc1nc2c(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)ccc(C(=O)O)c2[nH]1
InChIInChI=1S/C26H22N4O5/c1-2-13-34-25-27-21-17(11-12-20(24(31)32)22(21)28-25)14-15-7-9-16(10-8-15)18-5-3-4-6-19(18)23-29-26(33)35-30-23/h3-12H,2,13-14H2,1H3,(H,27,28)(H,31,32)(H,29,30,33)
InChIKeyBAYSMBSBSMBUGK-UHFFFAOYSA-N
XLogP4.65
TPSA134.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-benzimidazole-4-carboxylic acid
CID 54306982
2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 135817507
2-butyl-5-chloro-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 135723840
2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid
CID 136622386
3-[2-[4-[(4-amino-2-methyl-6-propylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143886498
7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid
CID 67563368
3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955811
CID 162167558
CID 162167558
3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137161379
potassium;3-[2-[4-[(1-benzyl-4-butyl-2-methoxy-6-oxopyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053205
potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053131
sodium;3-[2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053057

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid (CID 139619630) is 7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid is CCCOc1nc2c(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)ccc(C(=O)O)c2[nH]1.
What is the InChIKey of 7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid?
The InChIKey is BAYSMBSBSMBUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-2-13-34-25-27-21-17(11-12-20(24(31)32)22(21)28-25)14-15-7-9-16(10-8-15)18-5-3-4-6-19(18)23-29-26(33)35-30-23/h3-12H,2,13-14H2,1H3,(H,27,28)(H,31,32)(H,29,30,33).
What are the key properties of 7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid?
7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid has a molecular weight of 470.49 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-propoxy-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 139619630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).