[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate

C17H13NO4 — CID 976535

IUPAC[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIInChI=1S/C17H13NO4/c1-2-15(19)21-12-9-7-11(8-10-12)16-18-14-6-4-3-5-13(14)17(20)22-16/h3-10H,2H2,1H3
InChIKeyMENQZABFWGUMEC-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.17
Rot. Bonds3

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

[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate (PubChem CID 976535) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is [4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate.

Molecular Properties

Compound Name[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate
PubChem CID976535
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIInChI=1S/C17H13NO4/c1-2-15(19)21-12-9-7-11(8-10-12)16-18-14-6-4-3-5-13(14)17(20)22-16/h3-10H,2H2,1H3
InChIKeyMENQZABFWGUMEC-UHFFFAOYSA-N
XLogP3.17
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 708717
2-(3,4,5-Trimethoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 292880
2-(2-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 752387
[2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate
CID 5291337
[4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate
CID 5377701
4-[(E)-2-(4-oxo-4H-3,1-benzoxazin-2-yl)ethenyl]phenyl acetate
CID 5718167
4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl acetate
CID 741510
2-(3-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 699931
2-(4-ethoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 714792
2-(4-Methoxyphenyl)indol-3-one
CID 2308516
p-Methoxybenzylideneanthranilic acid
CID 101290
Benzoic acid, 2-(((4-methoxyphenyl)methylene)amino)-, methyl ester
CID 84614

Frequently Asked Questions

What is the IUPAC name of [4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate?
The IUPAC name of [4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate (CID 976535) is [4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate.
What is the SMILES notation for [4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate?
The canonical SMILES for [4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate is CCC(=O)Oc1ccc(-c2nc3ccccc3c(=O)o2)cc1.
What is the InChIKey of [4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate?
The InChIKey is MENQZABFWGUMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-2-15(19)21-12-9-7-11(8-10-12)16-18-14-6-4-3-5-13(14)17(20)22-16/h3-10H,2H2,1H3.
What are the key properties of [4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate?
[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate has a molecular weight of 295.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-oxo-3,1-benzoxazin-2-yl)phenyl] propanoate is sourced from PubChem (CID 976535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).