methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate

C18H19NO3 — CID 3811922

IUPACmethyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
SMILESCOC(=O)CC1COc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C18H19NO3/c1-21-18(20)11-15-13-22-17-10-6-5-9-16(17)19(15)12-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3
InChIKeyQPDMMZVSKHVJAF-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.02
Rot. Bonds4

About methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate

methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate (PubChem CID 3811922) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
PubChem CID3811922
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namemethyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
SMILESCOC(=O)CC1COc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C18H19NO3/c1-21-18(20)11-15-13-22-17-10-6-5-9-16(17)19(15)12-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3
InChIKeyQPDMMZVSKHVJAF-UHFFFAOYSA-N
XLogP3.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate?
The IUPAC name of methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate (CID 3811922) is methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate?
The canonical SMILES for methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate is COC(=O)CC1COc2ccccc2N1Cc1ccccc1.
What is the InChIKey of methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate?
The InChIKey is QPDMMZVSKHVJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-21-18(20)11-15-13-22-17-10-6-5-9-16(17)19(15)12-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3.
What are the key properties of methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate?
methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate has a molecular weight of 297.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate is sourced from PubChem (CID 3811922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).