propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate

C20H20O5 — CID 21237079

IUPACpropan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
SMILESCC(=O)Oc1ccc2ccccc2c1/C=C(/C(C)=O)C(=O)OC(C)C
InChIInChI=1S/C20H20O5/c1-12(2)24-20(23)17(13(3)21)11-18-16-8-6-5-7-15(16)9-10-19(18)25-14(4)22/h5-12H,1-4H3/b17-11-
InChIKeyHTHWSQAATIHOJZ-BOPFTXTBSA-N
MW340.38 g/mol
LogP3.69
Rot. Bonds5

About propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate

propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate (PubChem CID 21237079) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
PubChem CID21237079
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Namepropan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
SMILESCC(=O)Oc1ccc2ccccc2c1/C=C(/C(C)=O)C(=O)OC(C)C
InChIInChI=1S/C20H20O5/c1-12(2)24-20(23)17(13(3)21)11-18-16-8-6-5-7-15(16)9-10-19(18)25-14(4)22/h5-12H,1-4H3/b17-11-
InChIKeyHTHWSQAATIHOJZ-BOPFTXTBSA-N
XLogP3.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate?
The IUPAC name of propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate (CID 21237079) is propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate is CC(=O)Oc1ccc2ccccc2c1/C=C(/C(C)=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate?
The InChIKey is HTHWSQAATIHOJZ-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H20O5/c1-12(2)24-20(23)17(13(3)21)11-18-16-8-6-5-7-15(16)9-10-19(18)25-14(4)22/h5-12H,1-4H3/b17-11-.
What are the key properties of propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate?
propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate has a molecular weight of 340.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 21237079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).