5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C31H24Cl2N2O4 — CID 4661642

IUPAC5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cc(OCc2ccccc2)ccc1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H24Cl2N2O4/c1-19-14-23(39-18-20-6-3-2-4-7-20)10-11-24(19)29(36)27-28(22-9-12-25(32)26(33)15-22)35(31(38)30(27)37)17-21-8-5-13-34-16-21/h2-16,28,36H,17-18H2,1H3
InChIKeyMZKHIGQIOJDGRN-UHFFFAOYSA-N
MW559.45 g/mol
LogP6.90
Rot. Bonds7

About 5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4661642) has the molecular formula C31H24Cl2N2O4 and a molecular weight of 559.45 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4661642
Molecular FormulaC31H24Cl2N2O4
Molecular Weight559.45 g/mol
Exact Mass558.11
IUPAC Name5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cc(OCc2ccccc2)ccc1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H24Cl2N2O4/c1-19-14-23(39-18-20-6-3-2-4-7-20)10-11-24(19)29(36)27-28(22-9-12-25(32)26(33)15-22)35(31(38)30(27)37)17-21-8-5-13-34-16-21/h2-16,28,36H,17-18H2,1H3
InChIKeyMZKHIGQIOJDGRN-UHFFFAOYSA-N
XLogP6.90
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.45
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6178853
4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3754651
(5R)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40928394
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6245576
(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40928273
(4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98317762
(4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98317380
5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5204360
(4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98324085
(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 7182841
(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98387029
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108640023

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 4661642) is 5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(OCc2ccccc2)ccc1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is MZKHIGQIOJDGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2N2O4/c1-19-14-23(39-18-20-6-3-2-4-7-20)10-11-24(19)29(36)27-28(22-9-12-25(32)26(33)15-22)35(31(38)30(27)37)17-21-8-5-13-34-16-21/h2-16,28,36H,17-18H2,1H3.
What are the key properties of 5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 559.45 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4661642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).