4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one

C15H20INO3 — CID 79788002

IUPAC4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one
SMILESCCCCOCCN1C(=O)C(C)Oc2cc(I)ccc21
InChIInChI=1S/C15H20INO3/c1-3-4-8-19-9-7-17-13-6-5-12(16)10-14(13)20-11(2)15(17)18/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyWCIFHQGMNSPESG-UHFFFAOYSA-N
MW389.23 g/mol
LogP3.22
Rot. Bonds6

About 4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one

4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one (PubChem CID 79788002) has the molecular formula C15H20INO3 and a molecular weight of 389.23 g/mol. Its IUPAC name is 4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one
PubChem CID79788002
Molecular FormulaC15H20INO3
Molecular Weight389.23 g/mol
Exact Mass389.05
IUPAC Name4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one
SMILESCCCCOCCN1C(=O)C(C)Oc2cc(I)ccc21
InChIInChI=1S/C15H20INO3/c1-3-4-8-19-9-7-17-13-6-5-12(16)10-14(13)20-11(2)15(17)18/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyWCIFHQGMNSPESG-UHFFFAOYSA-N
XLogP3.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one (CID 79788002) is 4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one is CCCCOCCN1C(=O)C(C)Oc2cc(I)ccc21.
What is the InChIKey of 4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is WCIFHQGMNSPESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO3/c1-3-4-8-19-9-7-17-13-6-5-12(16)10-14(13)20-11(2)15(17)18/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of 4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one?
4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 389.23 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 79788002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).