methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

C20H23NO4 — CID 86749561

IUPACmethyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCCc1c(C)c2c(c(C#N)c1C/C=C(\C)CCC(=O)OC)C(=O)OC2
InChIInChI=1S/C20H23NO4/c1-5-14-13(3)17-11-25-20(23)19(17)16(10-21)15(14)8-6-12(2)7-9-18(22)24-4/h6H,5,7-9,11H2,1-4H3/b12-6+
InChIKeyVISPSAVYXFKCAP-WUXMJOGZSA-N
MW341.41 g/mol
LogP3.54
Rot. Bonds6

About methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 86749561) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID86749561
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCCc1c(C)c2c(c(C#N)c1C/C=C(\C)CCC(=O)OC)C(=O)OC2
InChIInChI=1S/C20H23NO4/c1-5-14-13(3)17-11-25-20(23)19(17)16(10-21)15(14)8-6-12(2)7-9-18(22)24-4/h6H,5,7-9,11H2,1-4H3/b12-6+
InChIKeyVISPSAVYXFKCAP-WUXMJOGZSA-N
XLogP3.54
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 139746357
methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 57141842
methyl (E)-6-[6-ethyl-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 86749567
methyl (E)-4-methyl-6-[7-methyl-4-(methylamino)-3-oxo-6-prop-2-enyl-1H-2-benzofuran-5-yl]hex-4-enoate
CID 139746355
methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 57157006
methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746384
methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746354
methyl 6-[6-(1-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 57049228
tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 71287248
methyl 6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 85115677
tert-butyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 77493151
(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67854300

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (CID 86749561) is methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is CCc1c(C)c2c(c(C#N)c1C/C=C(\C)CCC(=O)OC)C(=O)OC2.
What is the InChIKey of methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is VISPSAVYXFKCAP-WUXMJOGZSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-14-13(3)17-11-25-20(23)19(17)16(10-21)15(14)8-6-12(2)7-9-18(22)24-4/h6H,5,7-9,11H2,1-4H3/b12-6+.
What are the key properties of methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 341.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 86749561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).