(2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C22H19Cl3N2O5 — CID 118254211

About (2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 118254211) has the molecular formula C22H19Cl3N2O5 and a molecular weight of 497.76 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: (2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 118254211
• Molecular Formula: C22H19Cl3N2O5
• Molecular Weight: 497.76 g/mol
• Exact Mass: 496.04
• IUPAC Name: (2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(NNc2cc(Cl)cc(Cl)c2)=CC(=O)C[C@H]1C
• InChI: InChI=1S/C22H19Cl3N2O5/c1-10-4-14(28)8-17(27-26-13-6-11(23)5-12(24)7-13)22(10)21(29)18-15(30-2)9-16(31-3)19(25)20(18)32-22/h5-10,26-27H,4H2,1-3H3/t10-,22+/m1/s1
• InChIKey: LLFQLXCIDREYSE-STFLBKPXSA-N
• XLogP: 5.09
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.76
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of (2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 118254211) is (2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for (2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for (2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(NNc2cc(Cl)cc(Cl)c2)=CC(=O)C[C@H]1C.

What is the InChIKey of (2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The InChIKey is LLFQLXCIDREYSE-STFLBKPXSA-N. The full InChI is InChI=1S/C22H19Cl3N2O5/c1-10-4-14(28)8-17(27-26-13-6-11(23)5-12(24)7-13)22(10)21(29)18-15(30-2)9-16(31-3)19(25)20(18)32-22/h5-10,26-27H,4H2,1-3H3/t10-,22+/m1/s1.

What are the key properties of (2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

(2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 497.76 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 118254211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).