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

C28H26FNO2 — CID 162417433

IUPACethyl (2S)-2-[(E,1S)-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-/m0/s1
InChIKeySFBNHVZOAOYJLH-XOLLKGEESA-N
MW427.52 g/mol
LogP6.21
Rot. Bonds7

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

ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate (PubChem CID 162417433) has the molecular formula C28H26FNO2 and a molecular weight of 427.52 g/mol. Its IUPAC name is ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
PubChem CID162417433
Molecular FormulaC28H26FNO2
Molecular Weight427.52 g/mol
Exact Mass427.19
IUPAC Nameethyl (2S)-2-[(E,1S)-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-/m0/s1
InChIKeySFBNHVZOAOYJLH-XOLLKGEESA-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

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

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Related Compounds

Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
N-Benzhydrylidene-4-(trifluoromethyl)-L-phenylalanine tert-butyl ester
CID 10950488
Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
CID 11475955
Diethyl 5-[1-(3,5-difluorophenyl)but-3-enyl]-3,4-dihydropyrrole-2,2-dicarboxylate
CID 101578704
Diethyl 5-[1-(4-fluorophenyl)but-3-enyl]-3,4-dihydropyrrole-2,2-dicarboxylate
CID 101578705
(4S)-4-[(1R)-1-(4-fluorophenyl)prop-2-enyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 102582088
Ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate
CID 123600669
Methyl (s)-2-[(2-fluoro-2,2-diphenylethylidene)-amino]-3-phenylpropanoate
CID 129750126
tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate
CID 134833439

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate?
The IUPAC name of ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate (CID 162417433) is ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-[(E,1S)-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,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate?
The InChIKey is SFBNHVZOAOYJLH-XOLLKGEESA-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-/m0/s1.
What are the key properties of ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate?
ethyl (2S)-2-[(E,1S)-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,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 162417433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).