ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate

C14H15NO4 — CID 170796888

IUPACethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C14H15NO4/c1-2-18-14(17)5-3-4-10-6-7-11-12(8-10)19-9-13(16)15-11/h3-4,6-8H,2,5,9H2,1H3,(H,15,16)
InChIKeyRAQBQCUILHEMMV-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.98
Rot. Bonds4

About ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate

ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate (PubChem CID 170796888) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate
PubChem CID170796888
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C14H15NO4/c1-2-18-14(17)5-3-4-10-6-7-11-12(8-10)19-9-13(16)15-11/h3-4,6-8H,2,5,9H2,1H3,(H,15,16)
InChIKeyRAQBQCUILHEMMV-UHFFFAOYSA-N
XLogP1.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate
CID 170494801
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate
CID 60811784
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 61343515
ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate
CID 170796345
tert-butyl N-[3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enyl]carbamate
CID 169468254
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-7-carboxamide
CID 29373690

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate?
The IUPAC name of ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate (CID 170796888) is ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate is CCOC(=O)CC=Cc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate?
The InChIKey is RAQBQCUILHEMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-18-14(17)5-3-4-10-6-7-11-12(8-10)19-9-13(16)15-11/h3-4,6-8H,2,5,9H2,1H3,(H,15,16).
What are the key properties of ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate?
ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate has a molecular weight of 261.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enoate is sourced from PubChem (CID 170796888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).