ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate

C18H19NO5 — CID 54607475

IUPACethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1c(OC(C)=O)cn2c(C)cccc12)C(C)=O
InChIInChI=1S/C18H19NO5/c1-5-23-18(22)14(12(3)20)9-15-16-8-6-7-11(2)19(16)10-17(15)24-13(4)21/h6-10H,5H2,1-4H3/b14-9-
InChIKeyRNEQADSQWHSKBK-ZROIWOOFSA-N
MW329.35 g/mol
LogP2.71
Rot. Bonds5

About ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate

ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate (PubChem CID 54607475) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate
PubChem CID54607475
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Nameethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1c(OC(C)=O)cn2c(C)cccc12)C(C)=O
InChIInChI=1S/C18H19NO5/c1-5-23-18(22)14(12(3)20)9-15-16-8-6-7-11(2)19(16)10-17(15)24-13(4)21/h6-10H,5H2,1-4H3/b14-9-
InChIKeyRNEQADSQWHSKBK-ZROIWOOFSA-N
XLogP2.71
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
CID 21237084
ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate
CID 163671540
ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate
CID 22167912
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate
CID 21237113
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
CID 21237079
ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
CID 70607821
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate
CID 88795907

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate (CID 54607475) is ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C\c1c(OC(C)=O)cn2c(C)cccc12)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate?
The InChIKey is RNEQADSQWHSKBK-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H19NO5/c1-5-23-18(22)14(12(3)20)9-15-16-8-6-7-11(2)19(16)10-17(15)24-13(4)21/h6-10H,5H2,1-4H3/b14-9-.
What are the key properties of ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate?
ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate has a molecular weight of 329.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(2-acetyloxy-5-methylindolizin-1-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 54607475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).