7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C21H24ClNO6 — CID 163092909

IUPAC7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCC3CCCO3)CC1C)C2=O
InChIInChI=1S/C21H24ClNO6/c1-11-7-12(23-10-13-5-4-6-28-13)8-16(24)21(11)20(25)17-14(26-2)9-15(27-3)18(22)19(17)29-21/h8-9,11,13,23H,4-7,10H2,1-3H3
InChIKeyWLNVUBCUEGPECO-UHFFFAOYSA-N
MW421.88 g/mol
LogP2.93
Rot. Bonds5

About 7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 163092909) has the molecular formula C21H24ClNO6 and a molecular weight of 421.88 g/mol. Its IUPAC name is 7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID163092909
Molecular FormulaC21H24ClNO6
Molecular Weight421.88 g/mol
Exact Mass421.13
IUPAC Name7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCC3CCCO3)CC1C)C2=O
InChIInChI=1S/C21H24ClNO6/c1-11-7-12(23-10-13-5-4-6-28-13)8-16(24)21(11)20(25)17-14(26-2)9-15(27-3)18(22)19(17)29-21/h8-9,11,13,23H,4-7,10H2,1-3H3
InChIKeyWLNVUBCUEGPECO-UHFFFAOYSA-N
XLogP2.93
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 163092909) is 7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCC3CCCO3)CC1C)C2=O.
What is the InChIKey of 7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is WLNVUBCUEGPECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO6/c1-11-7-12(23-10-13-5-4-6-28-13)8-16(24)21(11)20(25)17-14(26-2)9-15(27-3)18(22)19(17)29-21/h8-9,11,13,23H,4-7,10H2,1-3H3.
What are the key properties of 7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 421.88 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,6-dimethoxy-5'-methyl-3'-(oxolan-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 163092909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).