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

C19H21NO4 — CID 139746357

IUPACmethyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(C)c(C)c2c(c1C#N)C(=O)OC2
InChIInChI=1S/C19H21NO4/c1-11(6-8-17(21)23-4)5-7-14-12(2)13(3)16-10-24-19(22)18(16)15(14)9-20/h5H,6-8,10H2,1-4H3/b11-5+
InChIKeyNDWAXHUFBBJEEM-VZUCSPMQSA-N
MW327.38 g/mol
LogP3.29
Rot. Bonds5

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

methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 139746357) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID139746357
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(C)c(C)c2c(c1C#N)C(=O)OC2
InChIInChI=1S/C19H21NO4/c1-11(6-8-17(21)23-4)5-7-14-12(2)13(3)16-10-24-19(22)18(16)15(14)9-20/h5H,6-8,10H2,1-4H3/b11-5+
InChIKeyNDWAXHUFBBJEEM-VZUCSPMQSA-N
XLogP3.29
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.29
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-6,7-dimethyl-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-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 86749561
methyl 6-[4-cyano-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 57141842
methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 57157006
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 (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-ethyl-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 86749567
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
methyl 6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 85115677
(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
(E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 70192012
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (CID 139746357) is methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is COC(=O)CC/C(C)=C/Cc1c(C)c(C)c2c(c1C#N)C(=O)OC2.
What is the InChIKey of methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is NDWAXHUFBBJEEM-VZUCSPMQSA-N. The full InChI is InChI=1S/C19H21NO4/c1-11(6-8-17(21)23-4)5-7-14-12(2)13(3)16-10-24-19(22)18(16)15(14)9-20/h5H,6-8,10H2,1-4H3/b11-5+.
What are the key properties of methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 327.38 g/mol, XLogP of 3.29, 5 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-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 139746357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).