ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate

C20H15FO5 — CID 175039392

IUPACethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1ccc2c(-c3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C20H15FO5/c1-2-25-20(24)16(11-22)12-7-8-14-15(10-19(23)26-18(14)9-12)13-5-3-4-6-17(13)21/h3-11,16H,2H2,1H3
InChIKeyPSMWKDZOTUDNTK-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.44
Rot. Bonds5

About ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate

ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate (PubChem CID 175039392) has the molecular formula C20H15FO5 and a molecular weight of 354.33 g/mol. Its IUPAC name is ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate
PubChem CID175039392
Molecular FormulaC20H15FO5
Molecular Weight354.33 g/mol
Exact Mass354.09
IUPAC Nameethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1ccc2c(-c3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C20H15FO5/c1-2-25-20(24)16(11-22)12-7-8-14-15(10-19(23)26-18(14)9-12)13-5-3-4-6-17(13)21/h3-11,16H,2H2,1H3
InChIKeyPSMWKDZOTUDNTK-UHFFFAOYSA-N
XLogP3.44
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 138490773
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
CID 167497930
ethyl 2-[4-fluoro-3-(2-fluorophenyl)phenyl]-2-hydroxyacetate
CID 117471883
ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate
CID 143519036
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175046611
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
CID 167498889
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175043345

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate?
The IUPAC name of ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate (CID 175039392) is ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate is CCOC(=O)C(C=O)c1ccc2c(-c3ccccc3F)cc(=O)oc2c1.
What is the InChIKey of ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate?
The InChIKey is PSMWKDZOTUDNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO5/c1-2-25-20(24)16(11-22)12-7-8-14-15(10-19(23)26-18(14)9-12)13-5-3-4-6-17(13)21/h3-11,16H,2H2,1H3.
What are the key properties of ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate?
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate has a molecular weight of 354.33 g/mol, XLogP of 3.44, 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]-3-oxopropanoate is sourced from PubChem (CID 175039392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).