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

C27H24Cl2N2O4 — CID 40928273

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

(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 40928273) has the molecular formula C27H24Cl2N2O4 and a molecular weight of 511.41 g/mol. Its IUPAC name is (5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 40928273
• Molecular Formula: C27H24Cl2N2O4
• Molecular Weight: 511.41 g/mol
• Exact Mass: 510.11
• IUPAC Name: (5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(OC(C)C)ccc1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H24Cl2N2O4/c1-15(2)35-19-7-8-20(16(3)11-19)25(32)23-24(18-6-9-21(28)22(29)12-18)31(27(34)26(23)33)14-17-5-4-10-30-13-17/h4-13,15,24,32H,14H2,1-3H3/t24-/m0/s1
• InChIKey: NTKLXNZVCBJUFY-DEOSSOPVSA-N
• XLogP: 6.11
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 40928273) is (5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(OC(C)C)ccc1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is NTKLXNZVCBJUFY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24Cl2N2O4/c1-15(2)35-19-7-8-20(16(3)11-19)25(32)23-24(18-6-9-21(28)22(29)12-18)31(27(34)26(23)33)14-17-5-4-10-30-13-17/h4-13,15,24,32H,14H2,1-3H3/t24-/m0/s1.

What are the key properties of (5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 511.41 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40928273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).