(E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one

C20H24O5 — CID 166738220

IUPAC(E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
SMILESCOc1c(C(=O)/C=C/C2CCCCCC2)c(O)c(OC)c2occc12
InChIInChI=1S/C20H24O5/c1-23-18-14-11-12-25-19(14)20(24-2)17(22)16(18)15(21)10-9-13-7-5-3-4-6-8-13/h9-13,22H,3-8H2,1-2H3/b10-9+
InChIKeyVPJIYIDERWZOSN-MDZDMXLPSA-N
MW344.41 g/mol
LogP4.86
Rot. Bonds5

About (E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one

(E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one (PubChem CID 166738220) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
PubChem CID166738220
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
SMILESCOc1c(C(=O)/C=C/C2CCCCCC2)c(O)c(OC)c2occc12
InChIInChI=1S/C20H24O5/c1-23-18-14-11-12-25-19(14)20(24-2)17(22)16(18)15(21)10-9-13-7-5-3-4-6-8-13/h9-13,22H,3-8H2,1-2H3/b10-9+
InChIKeyVPJIYIDERWZOSN-MDZDMXLPSA-N
XLogP4.86
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one (CID 166738220) is (E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one is COc1c(C(=O)/C=C/C2CCCCCC2)c(O)c(OC)c2occc12.
What is the InChIKey of (E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one?
The InChIKey is VPJIYIDERWZOSN-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H24O5/c1-23-18-14-11-12-25-19(14)20(24-2)17(22)16(18)15(21)10-9-13-7-5-3-4-6-8-13/h9-13,22H,3-8H2,1-2H3/b10-9+.
What are the key properties of (E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one?
(E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one has a molecular weight of 344.41 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one is sourced from PubChem (CID 166738220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).