ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate

C22H17FO6 — CID 53386833

IUPACethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate
SMILESCCOC(=O)C1(O)C[C@H](c2ccc(F)cc2)C2=C(O1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17FO6/c1-2-28-21(26)22(27)11-16(12-7-9-13(23)10-8-12)17-18(24)14-5-3-4-6-15(14)19(25)20(17)29-22/h3-10,16,27H,2,11H2,1H3/t16-,22?/m1/s1
InChIKeyVZDOAHJROATOMS-XESZBRCGSA-N
MW396.37 g/mol
LogP2.91
Rot. Bonds3

About ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate

ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate (PubChem CID 53386833) has the molecular formula C22H17FO6 and a molecular weight of 396.37 g/mol. Its IUPAC name is ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate
PubChem CID53386833
Molecular FormulaC22H17FO6
Molecular Weight396.37 g/mol
Exact Mass396.10
IUPAC Nameethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate
SMILESCCOC(=O)C1(O)C[C@H](c2ccc(F)cc2)C2=C(O1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17FO6/c1-2-28-21(26)22(27)11-16(12-7-9-13(23)10-8-12)17-18(24)14-5-3-4-6-15(14)19(25)20(17)29-22/h3-10,16,27H,2,11H2,1H3/t16-,22?/m1/s1
InChIKeyVZDOAHJROATOMS-XESZBRCGSA-N
XLogP2.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate (CID 53386833) is ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate is CCOC(=O)C1(O)C[C@H](c2ccc(F)cc2)C2=C(O1)C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate?
The InChIKey is VZDOAHJROATOMS-XESZBRCGSA-N. The full InChI is InChI=1S/C22H17FO6/c1-2-28-21(26)22(27)11-16(12-7-9-13(23)10-8-12)17-18(24)14-5-3-4-6-15(14)19(25)20(17)29-22/h3-10,16,27H,2,11H2,1H3/t16-,22?/m1/s1.
What are the key properties of ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate?
ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate has a molecular weight of 396.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-fluorophenyl)-2-hydroxy-5,10-dioxo-3,4-dihydrobenzo[g]chromene-2-carboxylate is sourced from PubChem (CID 53386833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).