4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one

C17H15NO4 — CID 43817253

IUPAC4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCOc1cccc(C(=O)CN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C17H15NO4/c1-21-13-6-4-5-12(9-13)15(19)10-18-14-7-2-3-8-16(14)22-11-17(18)20/h2-9H,10-11H2,1H3
InChIKeyDWBSLGMSNVKXIQ-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.30
Rot. Bonds4

About 4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one

4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 43817253) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID43817253
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCOc1cccc(C(=O)CN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C17H15NO4/c1-21-13-6-4-5-12(9-13)15(19)10-18-14-7-2-3-8-16(14)22-11-17(18)20/h2-9H,10-11H2,1H3
InChIKeyDWBSLGMSNVKXIQ-UHFFFAOYSA-N
XLogP2.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 43817253) is 4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one is COc1cccc(C(=O)CN2C(=O)COc3ccccc32)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is DWBSLGMSNVKXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-21-13-6-4-5-12(9-13)15(19)10-18-14-7-2-3-8-16(14)22-11-17(18)20/h2-9H,10-11H2,1H3.
What are the key properties of 4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 297.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 43817253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).