dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate

C26H22FNO4 — CID 102287961

IUPACdimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)C1=C[C@H](c2ccc(F)cc2)[C@@](C(=O)OC)(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C26H22FNO4/c1-31-24(29)23-17-22(18-13-15-20(27)16-14-18)26(25(30)32-2,19-9-5-3-6-10-19)28(23)21-11-7-4-8-12-21/h3-17,22H,1-2H3/t22-,26-/m1/s1
InChIKeyMZCHJCVQBUYTIZ-ATIYNZHBSA-N
MW431.46 g/mol
LogP4.55
Rot. Bonds5

About dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate

dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate (PubChem CID 102287961) has the molecular formula C26H22FNO4 and a molecular weight of 431.46 g/mol. Its IUPAC name is dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate
PubChem CID102287961
Molecular FormulaC26H22FNO4
Molecular Weight431.46 g/mol
Exact Mass431.15
IUPAC Namedimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)C1=C[C@H](c2ccc(F)cc2)[C@@](C(=O)OC)(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C26H22FNO4/c1-31-24(29)23-17-22(18-13-15-20(27)16-14-18)26(25(30)32-2,19-9-5-3-6-10-19)28(23)21-11-7-4-8-12-21/h3-17,22H,1-2H3/t22-,26-/m1/s1
InChIKeyMZCHJCVQBUYTIZ-ATIYNZHBSA-N
XLogP4.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-fluorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 11439125
ethyl 1-(4-fluorophenyl)-4-phenyl-2-propyl-4H-pyridine-3-carboxylate
CID 101152109
methyl 2-(4-fluorophenyl)-2-(N-methylanilino)pent-4-enoate
CID 146169611
methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate
CID 146169616
dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 164670992
methyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate
CID 166444880
2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate
CID 166444882
ethyl (R,E)-2-((perfluorophenyl)amino)-2,4-diphenylbut-3-enoate
CID 176526262
ethyl (R,E)-2,4-diphenyl-2-((2,3,5,6-tetrafluorophenyl)amino)but-3-enoate
CID 176526265
ethyl (R,E)-2,4-diphenyl-2-((2,4,6-trifluorophenyl)amino)but-3-enoate
CID 176526266
ethyl (R,E)-2-((2,6-difluorophenyl)amino)-2,4-diphenylbut-3-enoate
CID 176526269
Benzyl 1-(4-fluorophenyl)-2-methyl-3-oxo-4,5,6,7-tetrahydroindole-2-carboxylate
CID 155813672

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate (CID 102287961) is dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate is COC(=O)C1=C[C@H](c2ccc(F)cc2)[C@@](C(=O)OC)(c2ccccc2)N1c1ccccc1.
What is the InChIKey of dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate?
The InChIKey is MZCHJCVQBUYTIZ-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H22FNO4/c1-31-24(29)23-17-22(18-13-15-20(27)16-14-18)26(25(30)32-2,19-9-5-3-6-10-19)28(23)21-11-7-4-8-12-21/h3-17,22H,1-2H3/t22-,26-/m1/s1.
What are the key properties of dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate?
dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate has a molecular weight of 431.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-3-(4-fluorophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 102287961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).