(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C30H22Cl2N2O5 — CID 108724228

IUPAC(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(OCc3ccccc3)cc2)C1c1cccnc1
InChIInChI=1S/C30H22Cl2N2O5/c1-38-29-23(14-20(31)15-24(29)32)27(35)25-26(19-8-5-13-33-16-19)34(30(37)28(25)36)21-9-11-22(12-10-21)39-17-18-6-3-2-4-7-18/h2-16,26,35H,17H2,1H3/b27-25+
InChIKeyOSBAZYHQDSELFN-IMVLJIQESA-N
MW561.42 g/mol
LogP6.60
Rot. Bonds7

About (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724228) has the molecular formula C30H22Cl2N2O5 and a molecular weight of 561.42 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108724228
Molecular FormulaC30H22Cl2N2O5
Molecular Weight561.42 g/mol
Exact Mass560.09
IUPAC Name(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(OCc3ccccc3)cc2)C1c1cccnc1
InChIInChI=1S/C30H22Cl2N2O5/c1-38-29-23(14-20(31)15-24(29)32)27(35)25-26(19-8-5-13-33-16-19)34(30(37)28(25)36)21-9-11-22(12-10-21)39-17-18-6-3-2-4-7-18/h2-16,26,35H,17H2,1H3/b27-25+
InChIKeyOSBAZYHQDSELFN-IMVLJIQESA-N
XLogP6.60
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.42
LogP ≤ 56.60
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'}

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Related Compounds

(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724207
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590732
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630416
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724236
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638938
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589690
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595462
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629356
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108640031
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108599116
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590797
(4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108641179

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724228) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(OCc3ccccc3)cc2)C1c1cccnc1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is OSBAZYHQDSELFN-IMVLJIQESA-N. The full InChI is InChI=1S/C30H22Cl2N2O5/c1-38-29-23(14-20(31)15-24(29)32)27(35)25-26(19-8-5-13-33-16-19)34(30(37)28(25)36)21-9-11-22(12-10-21)39-17-18-6-3-2-4-7-18/h2-16,26,35H,17H2,1H3/b27-25+.
What are the key properties of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 561.42 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).