4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one

C18H19NO3 — CID 82338571

IUPAC4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(CO)ccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H19NO3/c1-2-16-18(21)19(11-13-6-4-3-5-7-13)15-9-8-14(12-20)10-17(15)22-16/h3-10,16,20H,2,11-12H2,1H3
InChIKeyKABYJDUBZARZQY-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.88
Rot. Bonds4

About 4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one

4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one (PubChem CID 82338571) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
PubChem CID82338571
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(CO)ccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H19NO3/c1-2-16-18(21)19(11-13-6-4-3-5-7-13)15-9-8-14(12-20)10-17(15)22-16/h3-10,16,20H,2,11-12H2,1H3
InChIKeyKABYJDUBZARZQY-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one (CID 82338571) is 4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one is CCC1Oc2cc(CO)ccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one?
The InChIKey is KABYJDUBZARZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-16-18(21)19(11-13-6-4-3-5-7-13)15-9-8-14(12-20)10-17(15)22-16/h3-10,16,20H,2,11-12H2,1H3.
What are the key properties of 4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one?
4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one has a molecular weight of 297.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).