methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate

C20H15F2NO4 — CID 176564285

IUPACmethyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1-c1cc(F)cc(OC)c1)COc1ccc(F)cc1-2
InChIInChI=1S/C20H15F2NO4/c1-25-13-6-10(5-12(22)7-13)17-15-9-27-16-4-3-11(21)8-14(16)18(15)23-19(17)20(24)26-2/h3-8,23H,9H2,1-2H3
InChIKeyOCKJIHBYZDMLAS-UHFFFAOYSA-N
MW371.34 g/mol
LogP4.31
Rot. Bonds3

About methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate

methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate (PubChem CID 176564285) has the molecular formula C20H15F2NO4 and a molecular weight of 371.34 g/mol. Its IUPAC name is methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
PubChem CID176564285
Molecular FormulaC20H15F2NO4
Molecular Weight371.34 g/mol
Exact Mass371.10
IUPAC Namemethyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1-c1cc(F)cc(OC)c1)COc1ccc(F)cc1-2
InChIInChI=1S/C20H15F2NO4/c1-25-13-6-10(5-12(22)7-13)17-15-9-27-16-4-3-11(21)8-14(16)18(15)23-19(17)20(24)26-2/h3-8,23H,9H2,1-2H3
InChIKeyOCKJIHBYZDMLAS-UHFFFAOYSA-N
XLogP4.31
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate?
The IUPAC name of methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate (CID 176564285) is methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate is COC(=O)c1[nH]c2c(c1-c1cc(F)cc(OC)c1)COc1ccc(F)cc1-2.
What is the InChIKey of methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate?
The InChIKey is OCKJIHBYZDMLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO4/c1-25-13-6-10(5-12(22)7-13)17-15-9-27-16-4-3-11(21)8-14(16)18(15)23-19(17)20(24)26-2/h3-8,23H,9H2,1-2H3.
What are the key properties of methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate?
methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate has a molecular weight of 371.34 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-fluoro-3-(3-fluoro-5-methoxyphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 176564285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).