[4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C25H19Cl2N3O4 — CID 3117400

IUPAC[4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)C2C(=O)NCC2c2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19Cl2N3O4/c26-17-8-11-19(21(27)12-17)25(33)34-18-9-6-15(7-10-18)13-29-30-24(32)22-20(14-28-23(22)31)16-4-2-1-3-5-16/h1-13,20,22H,14H2,(H,28,31)(H,30,32)
InChIKeyPBPFSRLMQSBUEX-UHFFFAOYSA-N
MW496.35 g/mol
LogP4.19
Rot. Bonds6

About [4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 3117400) has the molecular formula C25H19Cl2N3O4 and a molecular weight of 496.35 g/mol. Its IUPAC name is [4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID3117400
Molecular FormulaC25H19Cl2N3O4
Molecular Weight496.35 g/mol
Exact Mass495.08
IUPAC Name[4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)C2C(=O)NCC2c2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19Cl2N3O4/c26-17-8-11-19(21(27)12-17)25(33)34-18-9-6-15(7-10-18)13-29-30-24(32)22-20(14-28-23(22)31)16-4-2-1-3-5-16/h1-13,20,22H,14H2,(H,28,31)(H,30,32)
InChIKeyPBPFSRLMQSBUEX-UHFFFAOYSA-N
XLogP4.19
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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

(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
methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 7462860
(3R,4R)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748338
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 35796860
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6159848
[4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3112310
[3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 51708680
[3-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4059374
[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6270486

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 3117400) is [4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccc(C=NNC(=O)C2C(=O)NCC2c2ccccc2)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is PBPFSRLMQSBUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4/c26-17-8-11-19(21(27)12-17)25(33)34-18-9-6-15(7-10-18)13-29-30-24(32)22-20(14-28-23(22)31)16-4-2-1-3-5-16/h1-13,20,22H,14H2,(H,28,31)(H,30,32).
What are the key properties of [4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 496.35 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3117400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).