2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one

C21H23NO5 — CID 3444766

IUPAC2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(COc3ccc(C(C)(C)C)cc3)oc(=O)c2cc1OC
InChIInChI=1S/C21H23NO5/c1-21(2,3)13-6-8-14(9-7-13)26-12-19-22-16-11-18(25-5)17(24-4)10-15(16)20(23)27-19/h6-11H,12H2,1-5H3
InChIKeyMYQZDWXOIHFHKU-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.08
Rot. Bonds5

About 2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one

2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one (PubChem CID 3444766) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
PubChem CID3444766
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(COc3ccc(C(C)(C)C)cc3)oc(=O)c2cc1OC
InChIInChI=1S/C21H23NO5/c1-21(2,3)13-6-8-14(9-7-13)26-12-19-22-16-11-18(25-5)17(24-4)10-15(16)20(23)27-19/h6-11H,12H2,1-5H3
InChIKeyMYQZDWXOIHFHKU-UHFFFAOYSA-N
XLogP4.08
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one (CID 3444766) is 2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one is COc1cc2nc(COc3ccc(C(C)(C)C)cc3)oc(=O)c2cc1OC.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one?
The InChIKey is MYQZDWXOIHFHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-21(2,3)13-6-8-14(9-7-13)26-12-19-22-16-11-18(25-5)17(24-4)10-15(16)20(23)27-19/h6-11H,12H2,1-5H3.
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one?
2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one has a molecular weight of 369.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-6,7-dimethoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 3444766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).