prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate

C18H20O4 — CID 10851767

IUPACprop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate
SMILESC=CCOC(=O)C(CC1CCc2ccccc2C1=O)C(C)=O
InChIInChI=1S/C18H20O4/c1-3-10-22-18(21)16(12(2)19)11-14-9-8-13-6-4-5-7-15(13)17(14)20/h3-7,14,16H,1,8-11H2,2H3
InChIKeyQUTWZQJVQRUDRD-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.76
Rot. Bonds6

About prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate

prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate (PubChem CID 10851767) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate
PubChem CID10851767
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Nameprop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate
SMILESC=CCOC(=O)C(CC1CCc2ccccc2C1=O)C(C)=O
InChIInChI=1S/C18H20O4/c1-3-10-22-18(21)16(12(2)19)11-14-9-8-13-6-4-5-7-15(13)17(14)20/h3-7,14,16H,1,8-11H2,2H3
InChIKeyQUTWZQJVQRUDRD-UHFFFAOYSA-N
XLogP2.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate?
The IUPAC name of prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate (CID 10851767) is prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate.
What is the SMILES notation for prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate?
The canonical SMILES for prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate is C=CCOC(=O)C(CC1CCc2ccccc2C1=O)C(C)=O.
What is the InChIKey of prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate?
The InChIKey is QUTWZQJVQRUDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-10-22-18(21)16(12(2)19)11-14-9-8-13-6-4-5-7-15(13)17(14)20/h3-7,14,16H,1,8-11H2,2H3.
What are the key properties of prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate?
prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate has a molecular weight of 300.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-oxo-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]butanoate is sourced from PubChem (CID 10851767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).