(2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate

C30H32BrN5O4 — CID 69138611

IUPAC(2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate
SMILESCCCCc1oc2ccccc2c1OC(=O)N(CCCC)Cc1ccc2c(Br)c(OCc3nn[nH]n3)ccc2c1
InChIInChI=1S/C30H32BrN5O4/c1-3-5-10-26-29(23-9-7-8-11-24(23)39-26)40-30(37)36(16-6-4-2)18-20-12-14-22-21(17-20)13-15-25(28(22)31)38-19-27-32-34-35-33-27/h7-9,11-15,17H,3-6,10,16,18-19H2,1-2H3,(H,32,33,34,35)
InChIKeyDUBLNPQYAGMYJE-UHFFFAOYSA-N
MW606.52 g/mol
LogP7.58
Rot. Bonds12

About (2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate

(2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate (PubChem CID 69138611) has the molecular formula C30H32BrN5O4 and a molecular weight of 606.52 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate
PubChem CID69138611
Molecular FormulaC30H32BrN5O4
Molecular Weight606.52 g/mol
Exact Mass605.16
IUPAC Name(2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate
SMILESCCCCc1oc2ccccc2c1OC(=O)N(CCCC)Cc1ccc2c(Br)c(OCc3nn[nH]n3)ccc2c1
InChIInChI=1S/C30H32BrN5O4/c1-3-5-10-26-29(23-9-7-8-11-24(23)39-26)40-30(37)36(16-6-4-2)18-20-12-14-22-21(17-20)13-15-25(28(22)31)38-19-27-32-34-35-33-27/h7-9,11-15,17H,3-6,10,16,18-19H2,1-2H3,(H,32,33,34,35)
InChIKeyDUBLNPQYAGMYJE-UHFFFAOYSA-N
XLogP7.58
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.52
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate?
The IUPAC name of (2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate (CID 69138611) is (2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate is CCCCc1oc2ccccc2c1OC(=O)N(CCCC)Cc1ccc2c(Br)c(OCc3nn[nH]n3)ccc2c1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate?
The InChIKey is DUBLNPQYAGMYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN5O4/c1-3-5-10-26-29(23-9-7-8-11-24(23)39-26)40-30(37)36(16-6-4-2)18-20-12-14-22-21(17-20)13-15-25(28(22)31)38-19-27-32-34-35-33-27/h7-9,11-15,17H,3-6,10,16,18-19H2,1-2H3,(H,32,33,34,35).
What are the key properties of (2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate?
(2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate has a molecular weight of 606.52 g/mol, XLogP of 7.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate is sourced from PubChem (CID 69138611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).