ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate

C21H19FO5 — CID 167498740

IUPACethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1cc(C)cc2oc(=O)cc(-c3ccc(F)cc3)c12
InChIInChI=1S/C21H19FO5/c1-4-25-21(24)13(3)26-17-9-12(2)10-18-20(17)16(11-19(23)27-18)14-5-7-15(22)8-6-14/h5-11,13H,4H2,1-3H3/t13-/m1/s1
InChIKeyQPFYWFLLFPVCHM-CYBMUJFWSA-N
MW370.38 g/mol
LogP4.24
Rot. Bonds5

About ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate

ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate (PubChem CID 167498740) has the molecular formula C21H19FO5 and a molecular weight of 370.38 g/mol. Its IUPAC name is ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate
PubChem CID167498740
Molecular FormulaC21H19FO5
Molecular Weight370.38 g/mol
Exact Mass370.12
IUPAC Nameethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1cc(C)cc2oc(=O)cc(-c3ccc(F)cc3)c12
InChIInChI=1S/C21H19FO5/c1-4-25-21(24)13(3)26-17-9-12(2)10-18-20(17)16(11-19(23)27-18)14-5-7-15(22)8-6-14/h5-11,13H,4H2,1-3H3/t13-/m1/s1
InChIKeyQPFYWFLLFPVCHM-CYBMUJFWSA-N
XLogP4.24
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
CID 982342
ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 1232628
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325275
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 933118
methyl (2R)-2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 969730
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 2945654
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate
CID 1304742
4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 701525
methyl (2R)-2-[5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 986794
2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]propanoic acid
CID 3664519
propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate
CID 2888651

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate?
The IUPAC name of ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate (CID 167498740) is ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate?
The canonical SMILES for ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate is CCOC(=O)[C@@H](C)Oc1cc(C)cc2oc(=O)cc(-c3ccc(F)cc3)c12.
What is the InChIKey of ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate?
The InChIKey is QPFYWFLLFPVCHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19FO5/c1-4-25-21(24)13(3)26-17-9-12(2)10-18-20(17)16(11-19(23)27-18)14-5-7-15(22)8-6-14/h5-11,13H,4H2,1-3H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate?
ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate has a molecular weight of 370.38 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate is sourced from PubChem (CID 167498740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).