2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole

C31H25N7O — CID 10414026

IUPAC2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole
SMILESCCCc1nc2ccc(-c3nc4ccccc4o3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H25N7O/c1-2-7-29-32-25-17-16-22(31-33-26-10-5-6-11-28(26)39-31)18-27(25)38(29)19-20-12-14-21(15-13-20)23-8-3-4-9-24(23)30-34-36-37-35-30/h3-6,8-18H,2,7,19H2,1H3,(H,34,35,36,37)
InChIKeyGZXAWHVPDYMEJL-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.69
Rot. Bonds7

About 2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole

2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 10414026) has the molecular formula C31H25N7O and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID10414026
Molecular FormulaC31H25N7O
Molecular Weight511.59 g/mol
Exact Mass511.21
IUPAC Name2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole
SMILESCCCc1nc2ccc(-c3nc4ccccc4o3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H25N7O/c1-2-7-29-32-25-17-16-22(31-33-26-10-5-6-11-28(26)39-31)18-27(25)38(29)19-20-12-14-21(15-13-20)23-8-3-4-9-24(23)30-34-36-37-35-30/h3-6,8-18H,2,7,19H2,1H3,(H,34,35,36,37)
InChIKeyGZXAWHVPDYMEJL-UHFFFAOYSA-N
XLogP6.69
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole (CID 10414026) is 2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole is CCCc1nc2ccc(-c3nc4ccccc4o3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is GZXAWHVPDYMEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O/c1-2-7-29-32-25-17-16-22(31-33-26-10-5-6-11-28(26)39-31)18-27(25)38(29)19-20-12-14-21(15-13-20)23-8-3-4-9-24(23)30-34-36-37-35-30/h3-6,8-18H,2,7,19H2,1H3,(H,34,35,36,37).
What are the key properties of 2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole?
2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 511.59 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 10414026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).