ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate

C15H12O4 — CID 71425400

IUPACethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
SMILESCCOC(=O)C=CC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H12O4/c1-2-19-14(17)8-7-10-9-13(16)11-5-3-4-6-12(11)15(10)18/h3-9H,2H2,1H3
InChIKeyMSGIMEGTWOOUFG-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.11
Rot. Bonds3

About ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate

ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate (PubChem CID 71425400) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
PubChem CID71425400
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Nameethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
SMILESCCOC(=O)C=CC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H12O4/c1-2-19-14(17)8-7-10-9-13(16)11-5-3-4-6-12(11)15(10)18/h3-9H,2H2,1H3
InChIKeyMSGIMEGTWOOUFG-UHFFFAOYSA-N
XLogP2.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate
CID 15186677
ethyl 3-(3H-inden-1-yl)prop-2-enoate
CID 54446933
2-[(E)-prop-1-enyl]naphthalene-1,4-dione
CID 139241161
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
CID 170944084
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 170895316
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
CID 131730024
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate (CID 71425400) is ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate is CCOC(=O)C=CC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate?
The InChIKey is MSGIMEGTWOOUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-2-19-14(17)8-7-10-9-13(16)11-5-3-4-6-12(11)15(10)18/h3-9H,2H2,1H3.
What are the key properties of ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate?
ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate has a molecular weight of 256.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 71425400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).