methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate

C19H13F2NO3 — CID 176564251

IUPACmethyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1-c1cccc(F)c1F)COc1ccccc1-2
InChIInChI=1S/C19H13F2NO3/c1-24-19(23)18-15(11-6-4-7-13(20)16(11)21)12-9-25-14-8-3-2-5-10(14)17(12)22-18/h2-8,22H,9H2,1H3
InChIKeyHQIQRSGPWPXAEP-UHFFFAOYSA-N
MW341.31 g/mol
LogP4.31
Rot. Bonds2

About methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate

methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate (PubChem CID 176564251) has the molecular formula C19H13F2NO3 and a molecular weight of 341.31 g/mol. Its IUPAC name is methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
PubChem CID176564251
Molecular FormulaC19H13F2NO3
Molecular Weight341.31 g/mol
Exact Mass341.09
IUPAC Namemethyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1-c1cccc(F)c1F)COc1ccccc1-2
InChIInChI=1S/C19H13F2NO3/c1-24-19(23)18-15(11-6-4-7-13(20)16(11)21)12-9-25-14-8-3-2-5-10(14)17(12)22-18/h2-8,22H,9H2,1H3
InChIKeyHQIQRSGPWPXAEP-UHFFFAOYSA-N
XLogP4.31
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate (CID 176564251) is methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate is COC(=O)c1[nH]c2c(c1-c1cccc(F)c1F)COc1ccccc1-2.
What is the InChIKey of methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate?
The InChIKey is HQIQRSGPWPXAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO3/c1-24-19(23)18-15(11-6-4-7-13(20)16(11)21)12-9-25-14-8-3-2-5-10(14)17(12)22-18/h2-8,22H,9H2,1H3.
What are the key properties of methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate?
methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate has a molecular weight of 341.31 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-difluorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 176564251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).