2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one

C17H15NO3 — CID 3485998

IUPAC2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one
SMILESCc1ccc(OCc2nc3ccccc3c(=O)o2)cc1C
InChIInChI=1S/C17H15NO3/c1-11-7-8-13(9-12(11)2)20-10-16-18-15-6-4-3-5-14(15)17(19)21-16/h3-9H,10H2,1-2H3
InChIKeyBFAXYUAQPNFFIQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.38
Rot. Bonds3

About 2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one

2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one (PubChem CID 3485998) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one
PubChem CID3485998
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one
SMILESCc1ccc(OCc2nc3ccccc3c(=O)o2)cc1C
InChIInChI=1S/C17H15NO3/c1-11-7-8-13(9-12(11)2)20-10-16-18-15-6-4-3-5-14(15)17(19)21-16/h3-9H,10H2,1-2H3
InChIKeyBFAXYUAQPNFFIQ-UHFFFAOYSA-N
XLogP3.38
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one (CID 3485998) is 2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one is Cc1ccc(OCc2nc3ccccc3c(=O)o2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one?
The InChIKey is BFAXYUAQPNFFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-7-8-13(9-12(11)2)20-10-16-18-15-6-4-3-5-14(15)17(19)21-16/h3-9H,10H2,1-2H3.
What are the key properties of 2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one?
2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one has a molecular weight of 281.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 3485998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).