ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate

C28H26FNO2 — CID 162417439

IUPACethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
SMILESCCOC(=O)[C@@]1([C@H](/C=C/c2ccccc2)c2ccccc2)CCC(c2ccccc2F)=N1
InChIInChI=1S/C28H26FNO2/c1-2-32-27(31)28(20-19-26(30-28)23-15-9-10-16-25(23)29)24(22-13-7-4-8-14-22)18-17-21-11-5-3-6-12-21/h3-18,24H,2,19-20H2,1H3/b18-17+/t24-,28+/m1/s1
InChIKeySFBNHVZOAOYJLH-BXCIONLGSA-N
MW427.52 g/mol
LogP6.21
Rot. Bonds7

About ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate

ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate (PubChem CID 162417439) has the molecular formula C28H26FNO2 and a molecular weight of 427.52 g/mol. Its IUPAC name is ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
PubChem CID162417439
Molecular FormulaC28H26FNO2
Molecular Weight427.52 g/mol
Exact Mass427.19
IUPAC Nameethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
SMILESCCOC(=O)[C@@]1([C@H](/C=C/c2ccccc2)c2ccccc2)CCC(c2ccccc2F)=N1
InChIInChI=1S/C28H26FNO2/c1-2-32-27(31)28(20-19-26(30-28)23-15-9-10-16-25(23)29)24(22-13-7-4-8-14-22)18-17-21-11-5-3-6-12-21/h3-18,24H,2,19-20H2,1H3/b18-17+/t24-,28+/m1/s1
InChIKeySFBNHVZOAOYJLH-BXCIONLGSA-N
XLogP6.21
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11002654
ethyl 1-[(E)-3-phenylprop-2-enyl]cyclopropane-1-carboxylate
CID 134865085
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 10946113
ethyl (E)-2-[dimethyl(propan-2-yloxy)silyl]-4-phenylbut-3-enoate
CID 10494896
ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate
CID 102471768
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091
ethyl 2-(2-fluorophenoxy)-2-phenylacetate
CID 117059060
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
CID 11392142
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate?
The IUPAC name of ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate (CID 162417439) is ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate is CCOC(=O)[C@@]1([C@H](/C=C/c2ccccc2)c2ccccc2)CCC(c2ccccc2F)=N1.
What is the InChIKey of ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate?
The InChIKey is SFBNHVZOAOYJLH-BXCIONLGSA-N. The full InChI is InChI=1S/C28H26FNO2/c1-2-32-27(31)28(20-19-26(30-28)23-15-9-10-16-25(23)29)24(22-13-7-4-8-14-22)18-17-21-11-5-3-6-12-21/h3-18,24H,2,19-20H2,1H3/b18-17+/t24-,28+/m1/s1.
What are the key properties of ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate?
ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 162417439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).