(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C23H16ClN3O5 — CID 108589534

IUPAC(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(/O)c2cccc([N+](=O)[O-])c2)C1c1ccccn1
InChIInChI=1S/C23H16ClN3O5/c1-13-16(24)8-5-10-18(13)26-20(17-9-2-3-11-25-17)19(22(29)23(26)30)21(28)14-6-4-7-15(12-14)27(31)32/h2-12,20,28H,1H3/b21-19+
InChIKeyVQNSACALBVNJPS-XUTLUUPISA-N
MW449.85 g/mol
LogP4.58
Rot. Bonds4

About (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589534) has the molecular formula C23H16ClN3O5 and a molecular weight of 449.85 g/mol. Its IUPAC name is (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108589534
Molecular FormulaC23H16ClN3O5
Molecular Weight449.85 g/mol
Exact Mass449.08
IUPAC Name(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(/O)c2cccc([N+](=O)[O-])c2)C1c1ccccn1
InChIInChI=1S/C23H16ClN3O5/c1-13-16(24)8-5-10-18(13)26-20(17-9-2-3-11-25-17)19(22(29)23(26)30)21(28)14-6-4-7-15(12-14)27(31)32/h2-12,20,28H,1H3/b21-19+
InChIKeyVQNSACALBVNJPS-XUTLUUPISA-N
XLogP4.58
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626443
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589360
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625661
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627952
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589447
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589504
(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626121
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626099
(4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108701039
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625715
(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 40592716
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626122

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589534) is (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(/O)c2cccc([N+](=O)[O-])c2)C1c1ccccn1.
What is the InChIKey of (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is VQNSACALBVNJPS-XUTLUUPISA-N. The full InChI is InChI=1S/C23H16ClN3O5/c1-13-16(24)8-5-10-18(13)26-20(17-9-2-3-11-25-17)19(22(29)23(26)30)21(28)14-6-4-7-15(12-14)27(31)32/h2-12,20,28H,1H3/b21-19+.
What are the key properties of (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 449.85 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).