methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate

C17H23NO4 — CID 69263286

IUPACmethyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate
SMILESCCC1Oc2c(C(C)C)cccc2N(CCC(=O)OC)C1=O
InChIInChI=1S/C17H23NO4/c1-5-14-17(20)18(10-9-15(19)21-4)13-8-6-7-12(11(2)3)16(13)22-14/h6-8,11,14H,5,9-10H2,1-4H3
InChIKeyJVUNJOPSESOMQP-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.88
Rot. Bonds5

About methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate

methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate (PubChem CID 69263286) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate
PubChem CID69263286
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate
SMILESCCC1Oc2c(C(C)C)cccc2N(CCC(=O)OC)C1=O
InChIInChI=1S/C17H23NO4/c1-5-14-17(20)18(10-9-15(19)21-4)13-8-6-7-12(11(2)3)16(13)22-14/h6-8,11,14H,5,9-10H2,1-4H3
InChIKeyJVUNJOPSESOMQP-UHFFFAOYSA-N
XLogP2.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate (CID 69263286) is methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate is CCC1Oc2c(C(C)C)cccc2N(CCC(=O)OC)C1=O.
What is the InChIKey of methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is JVUNJOPSESOMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-14-17(20)18(10-9-15(19)21-4)13-8-6-7-12(11(2)3)16(13)22-14/h6-8,11,14H,5,9-10H2,1-4H3.
What are the key properties of methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate?
methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 305.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 69263286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).