4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one

C21H23NO4 — CID 20752827

IUPAC4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one
SMILESCCO/C(C)=C\c1ccc(OCCN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C21H23NO4/c1-3-24-16(2)14-17-8-10-18(11-9-17)25-13-12-22-19-6-4-5-7-20(19)26-15-21(22)23/h4-11,14H,3,12-13,15H2,1-2H3/b16-14-
InChIKeyXEUIGOOVYGXDRV-PEZBUJJGSA-N
MW353.42 g/mol
LogP3.89
Rot. Bonds7

About 4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one

4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one (PubChem CID 20752827) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one
PubChem CID20752827
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one
SMILESCCO/C(C)=C\c1ccc(OCCN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C21H23NO4/c1-3-24-16(2)14-17-8-10-18(11-9-17)25-13-12-22-19-6-4-5-7-20(19)26-15-21(22)23/h4-11,14H,3,12-13,15H2,1-2H3/b16-14-
InChIKeyXEUIGOOVYGXDRV-PEZBUJJGSA-N
XLogP3.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one
CID 43365763
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 91425981
ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate
CID 15940387
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 40715621
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine
CID 59963099
ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate
CID 140524747
ethyl 3-(6-acetyloxy-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 67576848
2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886672
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9429427

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one (CID 20752827) is 4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one is CCO/C(C)=C\c1ccc(OCCN2C(=O)COc3ccccc32)cc1.
What is the InChIKey of 4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is XEUIGOOVYGXDRV-PEZBUJJGSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-24-16(2)14-17-8-10-18(11-9-17)25-13-12-22-19-6-4-5-7-20(19)26-15-21(22)23/h4-11,14H,3,12-13,15H2,1-2H3/b16-14-.
What are the key properties of 4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one?
4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 353.42 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 20752827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).