[2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate

C20H21NO6 — CID 57212300

IUPAC[2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate
SMILESCCOc1cccc(OCC2NC(=O)c3ccccc3O2)c1OC(=O)CC
InChIInChI=1S/C20H21NO6/c1-3-18(22)27-19-15(24-4-2)10-7-11-16(19)25-12-17-21-20(23)13-8-5-6-9-14(13)26-17/h5-11,17H,3-4,12H2,1-2H3,(H,21,23)
InChIKeyNNRKMQDWXKENNA-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.93
Rot. Bonds7

About [2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate

[2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate (PubChem CID 57212300) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate.

Molecular Properties

Compound Name[2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate
PubChem CID57212300
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate
SMILESCCOc1cccc(OCC2NC(=O)c3ccccc3O2)c1OC(=O)CC
InChIInChI=1S/C20H21NO6/c1-3-18(22)27-19-15(24-4-2)10-7-11-16(19)25-12-17-21-20(23)13-8-5-6-9-14(13)26-17/h5-11,17H,3-4,12H2,1-2H3,(H,21,23)
InChIKeyNNRKMQDWXKENNA-UHFFFAOYSA-N
XLogP2.93
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate
CID 7450993
[4-[(2R)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] butanoate
CID 7449375
(2R)-2-[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one
CID 7449385
(2R)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 7450988
[2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate
CID 150642237
(2R)-2-(2-ethoxynaphthalen-1-yl)-2,3-dihydro-1H-quinazolin-4-one
CID 7101246
(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
[2-hydroxy-6-(2-methoxyethoxy)phenyl] propanoate
CID 67735914
(2,3-diethoxyphenyl) acetate
CID 19833387
(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate?
The IUPAC name of [2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate (CID 57212300) is [2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate.
What is the SMILES notation for [2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate?
The canonical SMILES for [2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate is CCOc1cccc(OCC2NC(=O)c3ccccc3O2)c1OC(=O)CC.
What is the InChIKey of [2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate?
The InChIKey is NNRKMQDWXKENNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-3-18(22)27-19-15(24-4-2)10-7-11-16(19)25-12-17-21-20(23)13-8-5-6-9-14(13)26-17/h5-11,17H,3-4,12H2,1-2H3,(H,21,23).
What are the key properties of [2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate?
[2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate has a molecular weight of 371.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-6-[(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)methoxy]phenyl] propanoate is sourced from PubChem (CID 57212300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).