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

C20H16FNO3 — CID 176564289

IUPACmethyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1-c1ccc(F)cc1C)COc1ccccc1-2
InChIInChI=1S/C20H16FNO3/c1-11-9-12(21)7-8-13(11)17-15-10-25-16-6-4-3-5-14(16)18(15)22-19(17)20(23)24-2/h3-9,22H,10H2,1-2H3
InChIKeyKVNPYAVSLKVADL-UHFFFAOYSA-N
MW337.35 g/mol
LogP4.48
Rot. Bonds2

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

methyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate (PubChem CID 176564289) has the molecular formula C20H16FNO3 and a molecular weight of 337.35 g/mol. Its IUPAC name is methyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
PubChem CID176564289
Molecular FormulaC20H16FNO3
Molecular Weight337.35 g/mol
Exact Mass337.11
IUPAC Namemethyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1-c1ccc(F)cc1C)COc1ccccc1-2
InChIInChI=1S/C20H16FNO3/c1-11-9-12(21)7-8-13(11)17-15-10-25-16-6-4-3-5-14(16)18(15)22-19(17)20(23)24-2/h3-9,22H,10H2,1-2H3
InChIKeyKVNPYAVSLKVADL-UHFFFAOYSA-N
XLogP4.48
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate (CID 176564289) is methyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate is COC(=O)c1[nH]c2c(c1-c1ccc(F)cc1C)COc1ccccc1-2.
What is the InChIKey of methyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate?
The InChIKey is KVNPYAVSLKVADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3/c1-11-9-12(21)7-8-13(11)17-15-10-25-16-6-4-3-5-14(16)18(15)22-19(17)20(23)24-2/h3-9,22H,10H2,1-2H3.
What are the key properties of methyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate?
methyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate has a molecular weight of 337.35 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluoro-2-methylphenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 176564289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).