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

C31H26N2O4 — CID 41100973

IUPAC(5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3)cc2)c1
InChIInChI=1S/C31H26N2O4/c1-21-7-5-8-22(17-21)20-37-26-14-12-25(13-15-26)29(34)27-28(24-10-3-2-4-11-24)33(31(36)30(27)35)19-23-9-6-16-32-18-23/h2-18,28,34H,19-20H2,1H3/t28-/m0/s1
InChIKeyKBCVNPVZTMZKRB-NDEPHWFRSA-N
MW490.56 g/mol
LogP5.59
Rot. Bonds7

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

(5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 41100973) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID41100973
Molecular FormulaC31H26N2O4
Molecular Weight490.56 g/mol
Exact Mass490.19
IUPAC Name(5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3)cc2)c1
InChIInChI=1S/C31H26N2O4/c1-21-7-5-8-22(17-21)20-37-26-14-12-25(13-15-26)29(34)27-28(24-10-3-2-4-11-24)33(31(36)30(27)35)19-23-9-6-16-32-18-23/h2-18,28,34H,19-20H2,1H3/t28-/m0/s1
InChIKeyKBCVNPVZTMZKRB-NDEPHWFRSA-N
XLogP5.59
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.59
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)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6159404
(5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41080581
(5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41100650
(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98345528
(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6297321
(4Z)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 45031205
(5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 41100856
(4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 98376290
4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3754651
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
(4E,5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 98380096
(4Z)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6238031

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 41100973) is (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3)cc2)c1.
What is the InChIKey of (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is KBCVNPVZTMZKRB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H26N2O4/c1-21-7-5-8-22(17-21)20-37-26-14-12-25(13-15-26)29(34)27-28(24-10-3-2-4-11-24)33(31(36)30(27)35)19-23-9-6-16-32-18-23/h2-18,28,34H,19-20H2,1H3/t28-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 490.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41100973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).