methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate

C20H25NO7 — CID 52905544

IUPACmethyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C20H25NO7/c1-11(6-8-15(22)21-9-16(23)26-3)5-7-13-18(24)17-14(10-28-20(17)25)12(2)19(13)27-4/h5,24H,6-10H2,1-4H3,(H,21,22)/b11-5+
InChIKeyKQRHXJLBAGJUFU-VZUCSPMQSA-N
MW391.42 g/mol
LogP1.94
Rot. Bonds8

About methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate

methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate (PubChem CID 52905544) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate
PubChem CID52905544
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Namemethyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C20H25NO7/c1-11(6-8-15(22)21-9-16(23)26-3)5-7-13-18(24)17-14(10-28-20(17)25)12(2)19(13)27-4/h5,24H,6-10H2,1-4H3,(H,21,22)/b11-5+
InChIKeyKQRHXJLBAGJUFU-VZUCSPMQSA-N
XLogP1.94
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate (CID 52905544) is methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate is COC(=O)CNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate?
The InChIKey is KQRHXJLBAGJUFU-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H25NO7/c1-11(6-8-15(22)21-9-16(23)26-3)5-7-13-18(24)17-14(10-28-20(17)25)12(2)19(13)27-4/h5,24H,6-10H2,1-4H3,(H,21,22)/b11-5+.
What are the key properties of methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate?
methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate has a molecular weight of 391.42 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetate is sourced from PubChem (CID 52905544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).