ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate

C28H27NO5 — CID 102341028

IUPACethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](c2ccccc2)N(c2ccc(OC)cc2)C(=O)[C@]1(O)c1ccccc1
InChIInChI=1S/C28H27NO5/c1-3-34-25(30)19-18-24-26(20-10-6-4-7-11-20)29(22-14-16-23(33-2)17-15-22)27(31)28(24,32)21-12-8-5-9-13-21/h4-19,24,26,32H,3H2,1-2H3/b19-18+/t24-,26-,28+/m1/s1
InChIKeyJCRADGRPZASZHQ-QXMWYICMSA-N
MW457.53 g/mol
LogP4.41
Rot. Bonds7

About ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate

ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate (PubChem CID 102341028) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate
PubChem CID102341028
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Nameethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](c2ccccc2)N(c2ccc(OC)cc2)C(=O)[C@]1(O)c1ccccc1
InChIInChI=1S/C28H27NO5/c1-3-34-25(30)19-18-24-26(20-10-6-4-7-11-20)29(22-14-16-23(33-2)17-15-22)27(31)28(24,32)21-12-8-5-9-13-21/h4-19,24,26,32H,3H2,1-2H3/b19-18+/t24-,26-,28+/m1/s1
InChIKeyJCRADGRPZASZHQ-QXMWYICMSA-N
XLogP4.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate
CID 102341017
tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate
CID 102341026
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
ethyl (E)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711234
ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711456
(3R,4S)-3-[(Z)-2-methoxyethenyl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102251895
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342
(2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidine-2-carbaldehyde
CID 102380685
ethyl 4-(4-methoxyanilino)-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162674101
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate (CID 102341028) is ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1[C@@H](c2ccccc2)N(c2ccc(OC)cc2)C(=O)[C@]1(O)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate?
The InChIKey is JCRADGRPZASZHQ-QXMWYICMSA-N. The full InChI is InChI=1S/C28H27NO5/c1-3-34-25(30)19-18-24-26(20-10-6-4-7-11-20)29(22-14-16-23(33-2)17-15-22)27(31)28(24,32)21-12-8-5-9-13-21/h4-19,24,26,32H,3H2,1-2H3/b19-18+/t24-,26-,28+/m1/s1.
What are the key properties of ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate has a molecular weight of 457.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate is sourced from PubChem (CID 102341028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).