[2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate

C19H17NO5 — CID 2228792

IUPAC[2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate
SMILESCCOc1cccc(-c2nc3ccc(OC(=O)CC)cc3c(=O)o2)c1
InChIInChI=1S/C19H17NO5/c1-3-17(21)24-14-8-9-16-15(11-14)19(22)25-18(20-16)12-6-5-7-13(10-12)23-4-2/h5-11H,3-4H2,1-2H3
InChIKeyAGECXBNPJKIOHE-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.57
Rot. Bonds5

About [2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate

[2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate (PubChem CID 2228792) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate.

Molecular Properties

Compound Name[2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate
PubChem CID2228792
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate
SMILESCCOc1cccc(-c2nc3ccc(OC(=O)CC)cc3c(=O)o2)c1
InChIInChI=1S/C19H17NO5/c1-3-17(21)24-14-8-9-16-15(11-14)19(22)25-18(20-16)12-6-5-7-13(10-12)23-4-2/h5-11H,3-4H2,1-2H3
InChIKeyAGECXBNPJKIOHE-UHFFFAOYSA-N
XLogP3.57
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate
CID 139648449
[4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate
CID 17359655
(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate
CID 9321741
6-bromo-2-(3-ethoxyphenyl)-1,3-benzoxazole
CID 23025986
7-ethoxy-1-oxoisochromene-3-carboxylic acid
CID 165441144
[2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate
CID 139648468
6-ethoxy-2-[2-(6-ethoxy-4-oxo-3,1-benzoxazin-2-yl)cyclohexyl]-3,1-benzoxazin-4-one
CID 18432317
2-[3-(chloromethyl)phenyl]-6-methyl-3,1-benzoxazin-4-one
CID 2795385
2-(3-ethoxyphenyl)-6-(furan-2-yl)-1,3-benzoxazole
CID 23026024
(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
CID 110494543
[2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 752378
2-(2-ethoxyphenyl)-6-methyl-3,1-benzoxazin-4-one
CID 9320225

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate?
The IUPAC name of [2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate (CID 2228792) is [2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate.
What is the SMILES notation for [2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate?
The canonical SMILES for [2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate is CCOc1cccc(-c2nc3ccc(OC(=O)CC)cc3c(=O)o2)c1.
What is the InChIKey of [2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate?
The InChIKey is AGECXBNPJKIOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-3-17(21)24-14-8-9-16-15(11-14)19(22)25-18(20-16)12-6-5-7-13(10-12)23-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of [2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate?
[2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate has a molecular weight of 339.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate is sourced from PubChem (CID 2228792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).