ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate

C21H18O3 — CID 6003241

IUPACethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1c2ccccc2cc2ccccc12)C(C)=O
InChIInChI=1S/C21H18O3/c1-3-24-21(23)19(14(2)22)13-20-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)20/h4-13H,3H2,1-2H3/b19-13+
InChIKeyCDIYMHBFBYSKRQ-CPNJWEJPSA-N
MW318.37 g/mol
LogP4.53
Rot. Bonds4

About ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate

ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate (PubChem CID 6003241) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate
PubChem CID6003241
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Nameethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1c2ccccc2cc2ccccc12)C(C)=O
InChIInChI=1S/C21H18O3/c1-3-24-21(23)19(14(2)22)13-20-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)20/h4-13H,3H2,1-2H3/b19-13+
InChIKeyCDIYMHBFBYSKRQ-CPNJWEJPSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate (CID 6003241) is ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate is CCOC(=O)/C(=C/c1c2ccccc2cc2ccccc12)C(C)=O.
What is the InChIKey of ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate?
The InChIKey is CDIYMHBFBYSKRQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H18O3/c1-3-24-21(23)19(14(2)22)13-20-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)20/h4-13H,3H2,1-2H3/b19-13+.
What are the key properties of ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate?
ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate has a molecular weight of 318.37 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate is sourced from PubChem (CID 6003241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).