2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid

C20H17FO5 — CID 1322096

IUPAC2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid
SMILESCCc1cc2c(=O)c(-c3ccc(F)cc3)c(C)oc2cc1OCC(=O)O
InChIInChI=1S/C20H17FO5/c1-3-12-8-15-17(9-16(12)25-10-18(22)23)26-11(2)19(20(15)24)13-4-6-14(21)7-5-13/h4-9H,3,10H2,1-2H3,(H,22,23)
InChIKeyIGSZKCHHIPTYNL-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.93
Rot. Bonds5

About 2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid

2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid (PubChem CID 1322096) has the molecular formula C20H17FO5 and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid
PubChem CID1322096
Molecular FormulaC20H17FO5
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid
SMILESCCc1cc2c(=O)c(-c3ccc(F)cc3)c(C)oc2cc1OCC(=O)O
InChIInChI=1S/C20H17FO5/c1-3-12-8-15-17(9-16(12)25-10-18(22)23)26-11(2)19(20(15)24)13-4-6-14(21)7-5-13/h4-9H,3,10H2,1-2H3,(H,22,23)
InChIKeyIGSZKCHHIPTYNL-UHFFFAOYSA-N
XLogP3.93
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid?
The IUPAC name of 2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid (CID 1322096) is 2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid?
The canonical SMILES for 2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid is CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C)oc2cc1OCC(=O)O.
What is the InChIKey of 2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid?
The InChIKey is IGSZKCHHIPTYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5/c1-3-12-8-15-17(9-16(12)25-10-18(22)23)26-11(2)19(20(15)24)13-4-6-14(21)7-5-13/h4-9H,3,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid?
2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid has a molecular weight of 356.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid is sourced from PubChem (CID 1322096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).