methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate

C26H29NO7 — CID 52905493

IUPACmethyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC/C(C)=C/Cc2c(OC)c(C)c3c(c2OC)C(=O)OC3)cc1
InChIInChI=1S/C26H29NO7/c1-15(7-13-21(28)27-18-10-8-17(9-11-18)25(29)33-5)6-12-19-23(31-3)16(2)20-14-34-26(30)22(20)24(19)32-4/h6,8-11H,7,12-14H2,1-5H3,(H,27,28)/b15-6+
InChIKeyKHJQEFFEXHPHJE-GIDUJCDVSA-N
MW467.52 g/mol
LogP4.38
Rot. Bonds9

About methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate

methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate (PubChem CID 52905493) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate
PubChem CID52905493
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Namemethyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC/C(C)=C/Cc2c(OC)c(C)c3c(c2OC)C(=O)OC3)cc1
InChIInChI=1S/C26H29NO7/c1-15(7-13-21(28)27-18-10-8-17(9-11-18)25(29)33-5)6-12-19-23(31-3)16(2)20-14-34-26(30)22(20)24(19)32-4/h6,8-11H,7,12-14H2,1-5H3,(H,27,28)/b15-6+
InChIKeyKHJQEFFEXHPHJE-GIDUJCDVSA-N
XLogP4.38
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 71963780
(E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71504593
(E)-6-[6-methoxy-4-[4-(3-methoxyanilino)-4-oxobutanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71505701
(E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905506
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide
CID 163088529
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide
CID 71963757
6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54559016
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide
CID 71825855
6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 123930488
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355587

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate (CID 52905493) is methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC/C(C)=C/Cc2c(OC)c(C)c3c(c2OC)C(=O)OC3)cc1.
What is the InChIKey of methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate?
The InChIKey is KHJQEFFEXHPHJE-GIDUJCDVSA-N. The full InChI is InChI=1S/C26H29NO7/c1-15(7-13-21(28)27-18-10-8-17(9-11-18)25(29)33-5)6-12-19-23(31-3)16(2)20-14-34-26(30)22(20)24(19)32-4/h6,8-11H,7,12-14H2,1-5H3,(H,27,28)/b15-6+.
What are the key properties of methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate?
methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate has a molecular weight of 467.52 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate is sourced from PubChem (CID 52905493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).