5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole

C27H22BrN5O3 — CID 11599173

IUPAC5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole
SMILESCCCCc1oc2ccccc2c1-c1ncc(-c2ccc3c(Br)c(OCc4nn[nH]n4)ccc3c2)o1
InChIInChI=1S/C27H22BrN5O3/c1-2-3-7-21-25(19-6-4-5-8-20(19)35-21)27-29-14-23(36-27)17-9-11-18-16(13-17)10-12-22(26(18)28)34-15-24-30-32-33-31-24/h4-6,8-14H,2-3,7,15H2,1H3,(H,30,31,32,33)
InChIKeyYDIQSCCIQCFENS-UHFFFAOYSA-N
MW544.41 g/mol
LogP7.11
Rot. Bonds8

About 5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole

5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole (PubChem CID 11599173) has the molecular formula C27H22BrN5O3 and a molecular weight of 544.41 g/mol. Its IUPAC name is 5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole
PubChem CID11599173
Molecular FormulaC27H22BrN5O3
Molecular Weight544.41 g/mol
Exact Mass543.09
IUPAC Name5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole
SMILESCCCCc1oc2ccccc2c1-c1ncc(-c2ccc3c(Br)c(OCc4nn[nH]n4)ccc3c2)o1
InChIInChI=1S/C27H22BrN5O3/c1-2-3-7-21-25(19-6-4-5-8-20(19)35-21)27-29-14-23(36-27)17-9-11-18-16(13-17)10-12-22(26(18)28)34-15-24-30-32-33-31-24/h4-6,8-14H,2-3,7,15H2,1H3,(H,30,31,32,33)
InChIKeyYDIQSCCIQCFENS-UHFFFAOYSA-N
XLogP7.11
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.41
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole?
The IUPAC name of 5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole (CID 11599173) is 5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole.
What is the SMILES notation for 5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole?
The canonical SMILES for 5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole is CCCCc1oc2ccccc2c1-c1ncc(-c2ccc3c(Br)c(OCc4nn[nH]n4)ccc3c2)o1.
What is the InChIKey of 5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole?
The InChIKey is YDIQSCCIQCFENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O3/c1-2-3-7-21-25(19-6-4-5-8-20(19)35-21)27-29-14-23(36-27)17-9-11-18-16(13-17)10-12-22(26(18)28)34-15-24-30-32-33-31-24/h4-6,8-14H,2-3,7,15H2,1H3,(H,30,31,32,33).
What are the key properties of 5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole?
5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole has a molecular weight of 544.41 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-(2-butyl-1-benzofuran-3-yl)-1,3-oxazole is sourced from PubChem (CID 11599173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).