3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C20H23ClO6 — CID 23424321

IUPAC3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCCCCOC1=CC(=O)C2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C(C)C1
InChIInChI=1S/C20H23ClO6/c1-5-6-7-26-12-8-11(2)20(15(22)9-12)19(23)16-13(24-3)10-14(25-4)17(21)18(16)27-20/h9-11H,5-8H2,1-4H3
InChIKeyVIQPDEWXJRMOTI-UHFFFAOYSA-N
MW394.85 g/mol
LogP3.98
Rot. Bonds6

About 3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 23424321) has the molecular formula C20H23ClO6 and a molecular weight of 394.85 g/mol. Its IUPAC name is 3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID23424321
Molecular FormulaC20H23ClO6
Molecular Weight394.85 g/mol
Exact Mass394.12
IUPAC Name3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCCCCOC1=CC(=O)C2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C(C)C1
InChIInChI=1S/C20H23ClO6/c1-5-6-7-26-12-8-11(2)20(15(22)9-12)19(23)16-13(24-3)10-14(25-4)17(21)18(16)27-20/h9-11H,5-8H2,1-4H3
InChIKeyVIQPDEWXJRMOTI-UHFFFAOYSA-N
XLogP3.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 23424321) is 3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is CCCCOC1=CC(=O)C2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C(C)C1.
What is the InChIKey of 3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is VIQPDEWXJRMOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO6/c1-5-6-7-26-12-8-11(2)20(15(22)9-12)19(23)16-13(24-3)10-14(25-4)17(21)18(16)27-20/h9-11H,5-8H2,1-4H3.
What are the key properties of 3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 394.85 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-butoxy-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 23424321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).