[3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C28H25N3O5 — CID 51708680

IUPAC[3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)[C@@H]3C(=O)NC[C@@H]3c3ccccc3)c2)cc1
InChIInChI=1S/C28H25N3O5/c1-35-22-13-10-19(11-14-22)12-15-25(32)36-23-9-5-6-20(16-23)17-30-31-28(34)26-24(18-29-27(26)33)21-7-3-2-4-8-21/h2-17,24,26H,18H2,1H3,(H,29,33)(H,31,34)/b15-12+,30-17+/t24-,26+/m1/s1
InChIKeyAORJSSQLZULXBU-NUNLHKHNSA-N
MW483.52 g/mol
LogP3.29
Rot. Bonds8

About [3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 51708680) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is [3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID51708680
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name[3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)[C@@H]3C(=O)NC[C@@H]3c3ccccc3)c2)cc1
InChIInChI=1S/C28H25N3O5/c1-35-22-13-10-19(11-14-22)12-15-25(32)36-23-9-5-6-20(16-23)17-30-31-28(34)26-24(18-29-27(26)33)21-7-3-2-4-8-21/h2-17,24,26H,18H2,1H3,(H,29,33)(H,31,34)/b15-12+,30-17+/t24-,26+/m1/s1
InChIKeyAORJSSQLZULXBU-NUNLHKHNSA-N
XLogP3.29
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4059374
(3S,4R)-2-oxo-4-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 7332724
(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462880
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 98233687
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135757445
methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 7462860
(3R,4S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 38032931
(3S,4R)-N-[(3,4-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 1224904
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135642757
(3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide
CID 39858118
[4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3117400
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 35796860

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 51708680) is [3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)[C@@H]3C(=O)NC[C@@H]3c3ccccc3)c2)cc1.
What is the InChIKey of [3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is AORJSSQLZULXBU-NUNLHKHNSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-35-22-13-10-19(11-14-22)12-15-25(32)36-23-9-5-6-20(16-23)17-30-31-28(34)26-24(18-29-27(26)33)21-7-3-2-4-8-21/h2-17,24,26H,18H2,1H3,(H,29,33)(H,31,34)/b15-12+,30-17+/t24-,26+/m1/s1.
What are the key properties of [3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 483.52 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 51708680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).