7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione

C16H17ClO5 — CID 629676

IUPAC7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(CCC(=O)CC1C)C2=O
InChIInChI=1S/C16H17ClO5/c1-8-6-9(18)4-5-16(8)15(19)12-10(20-2)7-11(21-3)13(17)14(12)22-16/h7-8H,4-6H2,1-3H3
InChIKeySHZYVBKVXCQBLF-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.06
Rot. Bonds2

About 7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione

7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione (PubChem CID 629676) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is 7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione.

Molecular Properties

Compound Name7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
PubChem CID629676
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Name7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(CCC(=O)CC1C)C2=O
InChIInChI=1S/C16H17ClO5/c1-8-6-9(18)4-5-16(8)15(19)12-10(20-2)7-11(21-3)13(17)14(12)22-16/h7-8H,4-6H2,1-3H3
InChIKeySHZYVBKVXCQBLF-UHFFFAOYSA-N
XLogP3.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione?
The IUPAC name of 7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione (CID 629676) is 7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione.
What is the SMILES notation for 7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione?
The canonical SMILES for 7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(CCC(=O)CC1C)C2=O.
What is the InChIKey of 7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione?
The InChIKey is SHZYVBKVXCQBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO5/c1-8-6-9(18)4-5-16(8)15(19)12-10(20-2)7-11(21-3)13(17)14(12)22-16/h7-8H,4-6H2,1-3H3.
What are the key properties of 7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione?
7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione has a molecular weight of 324.76 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione is sourced from PubChem (CID 629676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).