N-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide

C24H26N2O4 — CID 39834920

IUPACN-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCCCCN1C(=O)COc2ccc(NC(=O)c3oc4cc(C)cc(C)c4c3C)cc21
InChIInChI=1S/C24H26N2O4/c1-5-6-9-26-18-12-17(7-8-19(18)29-13-21(26)27)25-24(28)23-16(4)22-15(3)10-14(2)11-20(22)30-23/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,25,28)
InChIKeyUKJLAMNNZMDFST-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.14
Rot. Bonds5

About N-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide

N-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 39834920) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is N-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide
PubChem CID39834920
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC NameN-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCCCCN1C(=O)COc2ccc(NC(=O)c3oc4cc(C)cc(C)c4c3C)cc21
InChIInChI=1S/C24H26N2O4/c1-5-6-9-26-18-12-17(7-8-19(18)29-13-21(26)27)25-24(28)23-16(4)22-15(3)10-14(2)11-20(22)30-23/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,25,28)
InChIKeyUKJLAMNNZMDFST-UHFFFAOYSA-N
XLogP5.14
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
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-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide (CID 39834920) is N-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide is CCCCN1C(=O)COc2ccc(NC(=O)c3oc4cc(C)cc(C)c4c3C)cc21.
What is the InChIKey of N-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide?
The InChIKey is UKJLAMNNZMDFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-6-9-26-18-12-17(7-8-19(18)29-13-21(26)27)25-24(28)23-16(4)22-15(3)10-14(2)11-20(22)30-23/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,25,28).
What are the key properties of N-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide?
N-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 406.48 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-(4-butyl-3-oxo-1,4-benzoxazin-6-yl)-3,4,6-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 39834920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).