2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide

C28H33N5O4 — CID 11225866

IUPAC2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1cc2cc(C(=O)Nc3nn[nH]n3)ccc2o1
InChIInChI=1S/C28H33N5O4/c1-7-28(8-2,20-10-12-21(17(3)13-20)36-16-23(34)27(4,5)6)24-15-19-14-18(9-11-22(19)37-24)25(35)29-26-30-32-33-31-26/h9-15H,7-8,16H2,1-6H3,(H2,29,30,31,32,33,35)
InChIKeyKUBXVQGPGJPUJE-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.61
Rot. Bonds9

About 2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide

2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide (PubChem CID 11225866) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide
PubChem CID11225866
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1cc2cc(C(=O)Nc3nn[nH]n3)ccc2o1
InChIInChI=1S/C28H33N5O4/c1-7-28(8-2,20-10-12-21(17(3)13-20)36-16-23(34)27(4,5)6)24-15-19-14-18(9-11-22(19)37-24)25(35)29-26-30-32-33-31-26/h9-15H,7-8,16H2,1-6H3,(H2,29,30,31,32,33,35)
InChIKeyKUBXVQGPGJPUJE-UHFFFAOYSA-N
XLogP5.61
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide?
The IUPAC name of 2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide (CID 11225866) is 2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide.
What is the SMILES notation for 2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide?
The canonical SMILES for 2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide is CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1cc2cc(C(=O)Nc3nn[nH]n3)ccc2o1.
What is the InChIKey of 2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide?
The InChIKey is KUBXVQGPGJPUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-7-28(8-2,20-10-12-21(17(3)13-20)36-16-23(34)27(4,5)6)24-15-19-14-18(9-11-22(19)37-24)25(35)29-26-30-32-33-31-26/h9-15H,7-8,16H2,1-6H3,(H2,29,30,31,32,33,35).
What are the key properties of 2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide?
2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2H-tetrazol-5-yl)-1-benzofuran-5-carboxamide is sourced from PubChem (CID 11225866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).