ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate

C22H16FNO3 — CID 24794045

IUPACethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3[nH]c4ccccc4c(=O)c3c2)cc1F
InChIInChI=1S/C22H16FNO3/c1-2-27-22(26)15-9-7-14(12-18(15)23)13-8-10-20-17(11-13)21(25)16-5-3-4-6-19(16)24-20/h3-12H,2H2,1H3,(H,24,25)
InChIKeyJAOJEMNUOFOYFR-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.66
Rot. Bonds3

About ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate

ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate (PubChem CID 24794045) has the molecular formula C22H16FNO3 and a molecular weight of 361.37 g/mol. Its IUPAC name is ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate
PubChem CID24794045
Molecular FormulaC22H16FNO3
Molecular Weight361.37 g/mol
Exact Mass361.11
IUPAC Nameethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3[nH]c4ccccc4c(=O)c3c2)cc1F
InChIInChI=1S/C22H16FNO3/c1-2-27-22(26)15-9-7-14(12-18(15)23)13-8-10-20-17(11-13)21(25)16-5-3-4-6-19(16)24-20/h3-12H,2H2,1H3,(H,24,25)
InChIKeyJAOJEMNUOFOYFR-UHFFFAOYSA-N
XLogP4.66
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate?
The IUPAC name of ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate (CID 24794045) is ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate?
The canonical SMILES for ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate is CCOC(=O)c1ccc(-c2ccc3[nH]c4ccccc4c(=O)c3c2)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate?
The InChIKey is JAOJEMNUOFOYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3/c1-2-27-22(26)15-9-7-14(12-18(15)23)13-8-10-20-17(11-13)21(25)16-5-3-4-6-19(16)24-20/h3-12H,2H2,1H3,(H,24,25).
What are the key properties of ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate?
ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate has a molecular weight of 361.37 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-(9-oxo-10H-acridin-2-yl)benzoate is sourced from PubChem (CID 24794045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).