(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H24N2O5 — CID 1324255

IUPAC(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1OC
InChIInChI=1S/C26H24N2O5/c1-16-9-11-18(12-10-16)23(29)21-22(19-7-4-8-20(32-2)25(19)33-3)28(26(31)24(21)30)15-17-6-5-13-27-14-17/h4-14,22,29H,15H2,1-3H3/t22-/m0/s1
InChIKeyNHPGGUWCIDQHJR-QFIPXVFZSA-N
MW444.49 g/mol
LogP4.03
Rot. Bonds6

About (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 1324255) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID1324255
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1OC
InChIInChI=1S/C26H24N2O5/c1-16-9-11-18(12-10-16)23(29)21-22(19-7-4-8-20(32-2)25(19)33-3)28(26(31)24(21)30)15-17-6-5-13-27-14-17/h4-14,22,29H,15H2,1-3H3/t22-/m0/s1
InChIKeyNHPGGUWCIDQHJR-QFIPXVFZSA-N
XLogP4.03
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.03
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

5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3803189
5-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2919085
(4E,5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98376390
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41058716
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40984496
(5R)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1122827
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5293058
4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3942023
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 126477474
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448867
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5291492
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1279513

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 1324255) is (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1cccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1OC.
What is the InChIKey of (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is NHPGGUWCIDQHJR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16-9-11-18(12-10-16)23(29)21-22(19-7-4-8-20(32-2)25(19)33-3)28(26(31)24(21)30)15-17-6-5-13-27-14-17/h4-14,22,29H,15H2,1-3H3/t22-/m0/s1.
What are the key properties of (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 444.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1324255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).