(2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate

C22H16FNO7 — CID 90807173

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCc1oc2cc(OCC(=O)On3c(O)ccc3O)ccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C22H16FNO7/c1-12-21(13-2-4-14(23)5-3-13)22(28)16-7-6-15(10-17(16)30-12)29-11-20(27)31-24-18(25)8-9-19(24)26/h2-10,25-26H,11H2,1H3
InChIKeyZECIRDOEGBQNKI-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.15
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate

(2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate (PubChem CID 90807173) has the molecular formula C22H16FNO7 and a molecular weight of 425.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
PubChem CID90807173
Molecular FormulaC22H16FNO7
Molecular Weight425.37 g/mol
Exact Mass425.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCc1oc2cc(OCC(=O)On3c(O)ccc3O)ccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C22H16FNO7/c1-12-21(13-2-4-14(23)5-3-13)22(28)16-7-6-15(10-17(16)30-12)29-11-20(27)31-24-18(25)8-9-19(24)26/h2-10,25-26H,11H2,1H3
InChIKeyZECIRDOEGBQNKI-UHFFFAOYSA-N
XLogP3.15
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate (CID 90807173) is (2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate is Cc1oc2cc(OCC(=O)On3c(O)ccc3O)ccc2c(=O)c1-c1ccc(F)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The InChIKey is ZECIRDOEGBQNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO7/c1-12-21(13-2-4-14(23)5-3-13)22(28)16-7-6-15(10-17(16)30-12)29-11-20(27)31-24-18(25)8-9-19(24)26/h2-10,25-26H,11H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate?
(2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate has a molecular weight of 425.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 90807173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).