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

C20H17FO5 — CID 138490773

IUPACethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(-c3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C20H17FO5/c1-3-24-20(23)12(2)25-13-8-9-15-16(11-19(22)26-18(15)10-13)14-6-4-5-7-17(14)21/h4-12H,3H2,1-2H3
InChIKeyOVVLENYIYFQFHA-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.93
Rot. Bonds5

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

ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate (PubChem CID 138490773) has the molecular formula C20H17FO5 and a molecular weight of 356.35 g/mol. Its IUPAC name is ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
PubChem CID138490773
Molecular FormulaC20H17FO5
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Nameethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(-c3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C20H17FO5/c1-3-24-20(23)12(2)25-13-8-9-15-16(11-19(22)26-18(15)10-13)14-6-4-5-7-17(14)21/h4-12H,3H2,1-2H3
InChIKeyOVVLENYIYFQFHA-UHFFFAOYSA-N
XLogP3.93
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.93
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 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate
CID 175039392
propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 174138415
ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1109317
ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
CID 167497930
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
ethyl (2R)-2-[5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-oxo-4-phenylchromen-7-yl]oxypropanoate
CID 1232628
ethyl 2-(4-fluoro-3-phenylphenoxy)propanoate
CID 141200416
ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate?
The IUPAC name of ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate (CID 138490773) is ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate is CCOC(=O)C(C)Oc1ccc2c(-c3ccccc3F)cc(=O)oc2c1.
What is the InChIKey of ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate?
The InChIKey is OVVLENYIYFQFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5/c1-3-24-20(23)12(2)25-13-8-9-15-16(11-19(22)26-18(15)10-13)14-6-4-5-7-17(14)21/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate?
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate has a molecular weight of 356.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 138490773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).