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

C23H16O3 — CID 23827804

IUPACmethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H16O3/c1-26-23(25)16-12-10-15(11-13-16)14-21-17-6-2-4-8-19(17)22(24)20-9-5-3-7-18(20)21/h2-14H,1H3
InChIKeyFIWIBKOJUZXMJO-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.61
Rot. Bonds2

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

methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate (PubChem CID 23827804) has the molecular formula C23H16O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
PubChem CID23827804
Molecular FormulaC23H16O3
Molecular Weight340.38 g/mol
Exact Mass340.11
IUPAC Namemethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H16O3/c1-26-23(25)16-12-10-15(11-13-16)14-21-17-6-2-4-8-19(17)22(24)20-9-5-3-7-18(20)21/h2-14H,1H3
InChIKeyFIWIBKOJUZXMJO-UHFFFAOYSA-N
XLogP4.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.61
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 methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate (CID 23827804) is methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate is COC(=O)c1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate?
The InChIKey is FIWIBKOJUZXMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O3/c1-26-23(25)16-12-10-15(11-13-16)14-21-17-6-2-4-8-19(17)22(24)20-9-5-3-7-18(20)21/h2-14H,1H3.
What are the key properties of methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate?
methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate has a molecular weight of 340.38 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate is sourced from PubChem (CID 23827804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).