N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide

C23H27NO4 — CID 11079463

IUPACN-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide
SMILESCCCCN(C(=O)C1=COc2cc(O)c(C(C)(C)C)cc2O1)c1ccccc1
InChIInChI=1S/C23H27NO4/c1-5-6-12-24(16-10-8-7-9-11-16)22(26)21-15-27-19-14-18(25)17(23(2,3)4)13-20(19)28-21/h7-11,13-15,25H,5-6,12H2,1-4H3
InChIKeyBLPSVOBDSZODOC-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.14
Rot. Bonds5

About N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide

N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide (PubChem CID 11079463) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide
PubChem CID11079463
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC NameN-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide
SMILESCCCCN(C(=O)C1=COc2cc(O)c(C(C)(C)C)cc2O1)c1ccccc1
InChIInChI=1S/C23H27NO4/c1-5-6-12-24(16-10-8-7-9-11-16)22(26)21-15-27-19-14-18(25)17(23(2,3)4)13-20(19)28-21/h7-11,13-15,25H,5-6,12H2,1-4H3
InChIKeyBLPSVOBDSZODOC-UHFFFAOYSA-N
XLogP5.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide?
The IUPAC name of N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide (CID 11079463) is N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide.
What is the SMILES notation for N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide?
The canonical SMILES for N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide is CCCCN(C(=O)C1=COc2cc(O)c(C(C)(C)C)cc2O1)c1ccccc1.
What is the InChIKey of N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide?
The InChIKey is BLPSVOBDSZODOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-5-6-12-24(16-10-8-7-9-11-16)22(26)21-15-27-19-14-18(25)17(23(2,3)4)13-20(19)28-21/h7-11,13-15,25H,5-6,12H2,1-4H3.
What are the key properties of N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide?
N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide has a molecular weight of 381.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide is sourced from PubChem (CID 11079463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).