ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate

C20H23NO3 — CID 46344356

IUPACethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
SMILESCCOC(=O)CC1COc2cc(C)ccc2N1Cc1ccccc1
InChIInChI=1S/C20H23NO3/c1-3-23-20(22)12-17-14-24-19-11-15(2)9-10-18(19)21(17)13-16-7-5-4-6-8-16/h4-11,17H,3,12-14H2,1-2H3
InChIKeyDDSWNKVHSIOTHA-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.72
Rot. Bonds5

About ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate

ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate (PubChem CID 46344356) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
PubChem CID46344356
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Nameethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
SMILESCCOC(=O)CC1COc2cc(C)ccc2N1Cc1ccccc1
InChIInChI=1S/C20H23NO3/c1-3-23-20(22)12-17-14-24-19-11-15(2)9-10-18(19)21(17)13-16-7-5-4-6-8-16/h4-11,17H,3,12-14H2,1-2H3
InChIKeyDDSWNKVHSIOTHA-UHFFFAOYSA-N
XLogP3.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate?
The IUPAC name of ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate (CID 46344356) is ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate is CCOC(=O)CC1COc2cc(C)ccc2N1Cc1ccccc1.
What is the InChIKey of ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate?
The InChIKey is DDSWNKVHSIOTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-23-20(22)12-17-14-24-19-11-15(2)9-10-18(19)21(17)13-16-7-5-4-6-8-16/h4-11,17H,3,12-14H2,1-2H3.
What are the key properties of ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate?
ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate has a molecular weight of 325.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate is sourced from PubChem (CID 46344356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).