ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate

C14H13NO5 — CID 170796942

IUPACethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cccc2[nH]c(=O)oc(=O)c12
InChIInChI=1S/C14H13NO5/c1-2-19-11(16)8-4-6-9-5-3-7-10-12(9)13(17)20-14(18)15-10/h3-7H,2,8H2,1H3,(H,15,18)
InChIKeySKTNDEGVEHPNTL-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.45
Rot. Bonds4

About ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate

ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate (PubChem CID 170796942) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate
PubChem CID170796942
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Nameethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cccc2[nH]c(=O)oc(=O)c12
InChIInChI=1S/C14H13NO5/c1-2-19-11(16)8-4-6-9-5-3-7-10-12(9)13(17)20-14(18)15-10/h3-7H,2,8H2,1H3,(H,15,18)
InChIKeySKTNDEGVEHPNTL-UHFFFAOYSA-N
XLogP1.45
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)prop-2-enyl]carbamate
CID 169468312
4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile
CID 170800496
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate
CID 170795687
ethyl 4-(2-cyanophenyl)but-3-enoate
CID 170795854
ethyl 4-(2-acetamidophenyl)but-3-enoate
CID 170796592
ethyl 4-[2-(2-hydroxyethyl)phenyl]but-3-enoate
CID 170796058
ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate
CID 170796317
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate
CID 170797160
ethyl 4-(2-fluoro-3-pyridinyl)but-3-enoate
CID 170795596
ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate
CID 170796783

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate?
The IUPAC name of ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate (CID 170796942) is ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate is CCOC(=O)CC=Cc1cccc2[nH]c(=O)oc(=O)c12.
What is the InChIKey of ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate?
The InChIKey is SKTNDEGVEHPNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-2-19-11(16)8-4-6-9-5-3-7-10-12(9)13(17)20-14(18)15-10/h3-7H,2,8H2,1H3,(H,15,18).
What are the key properties of ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate?
ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate has a molecular weight of 275.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enoate is sourced from PubChem (CID 170796942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).