ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate

C24H18O3 — CID 11057350

IUPACethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
SMILESCCOC(=O)c1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1
InChIInChI=1S/C24H18O3/c1-2-27-24(26)17-13-11-16(12-14-17)15-22-18-7-3-5-9-20(18)23(25)21-10-6-4-8-19(21)22/h3-15H,2H2,1H3
InChIKeyWYPQYCARXQUTLY-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.00
Rot. Bonds3

About ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate

ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate (PubChem CID 11057350) has the molecular formula C24H18O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
PubChem CID11057350
Molecular FormulaC24H18O3
Molecular Weight354.41 g/mol
Exact Mass354.13
IUPAC Nameethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
SMILESCCOC(=O)c1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1
InChIInChI=1S/C24H18O3/c1-2-27-24(26)17-13-11-16(12-14-17)15-22-18-7-3-5-9-20(18)23(25)21-10-6-4-8-19(21)22/h3-15H,2H2,1H3
InChIKeyWYPQYCARXQUTLY-UHFFFAOYSA-N
XLogP5.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate?
The IUPAC name of ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate (CID 11057350) is ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate?
The canonical SMILES for ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate is CCOC(=O)c1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate?
The InChIKey is WYPQYCARXQUTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O3/c1-2-27-24(26)17-13-11-16(12-14-17)15-22-18-7-3-5-9-20(18)23(25)21-10-6-4-8-19(21)22/h3-15H,2H2,1H3.
What are the key properties of ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate?
ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate has a molecular weight of 354.41 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate is sourced from PubChem (CID 11057350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).