ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate

C16H14O4 — CID 3006754

IUPACethyl 4-naphthalen-2-yl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H14O4/c1-2-20-16(19)15(18)10-14(17)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,2,10H2,1H3
InChIKeyPCCOLZYMAYSQQQ-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.54
Rot. Bonds5

About ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate

ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate (PubChem CID 3006754) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-naphthalen-2-yl-2,4-dioxobutanoate
PubChem CID3006754
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Nameethyl 4-naphthalen-2-yl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H14O4/c1-2-20-16(19)15(18)10-14(17)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,2,10H2,1H3
InChIKeyPCCOLZYMAYSQQQ-UHFFFAOYSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate (CID 3006754) is ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate?
The InChIKey is PCCOLZYMAYSQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-2-20-16(19)15(18)10-14(17)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate?
ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate has a molecular weight of 270.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-naphthalen-2-yl-2,4-dioxobutanoate is sourced from PubChem (CID 3006754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).