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

C19H23NO7 — CID 73346518

IUPAC2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCC(=O)O)C(=O)OC2
InChIInChI=1S/C19H23NO7/c1-10(5-7-14(21)20-8-15(22)23)4-6-12-17(24)16-13(9-27-19(16)25)11(2)18(12)26-3/h4,24H,5-9H2,1-3H3,(H,20,21)(H,22,23)/b10-4+
InChIKeyNKNUHEPVDKLHDF-ONNFQVAWSA-N
MW377.39 g/mol
LogP1.85
Rot. Bonds8

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

2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid (PubChem CID 73346518) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid
PubChem CID73346518
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCC(=O)O)C(=O)OC2
InChIInChI=1S/C19H23NO7/c1-10(5-7-14(21)20-8-15(22)23)4-6-12-17(24)16-13(9-27-19(16)25)11(2)18(12)26-3/h4,24H,5-9H2,1-3H3,(H,20,21)(H,22,23)/b10-4+
InChIKeyNKNUHEPVDKLHDF-ONNFQVAWSA-N
XLogP1.85
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid (CID 73346518) is 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCC(=O)O)C(=O)OC2.
What is the InChIKey of 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid?
The InChIKey is NKNUHEPVDKLHDF-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H23NO7/c1-10(5-7-14(21)20-8-15(22)23)4-6-12-17(24)16-13(9-27-19(16)25)11(2)18(12)26-3/h4,24H,5-9H2,1-3H3,(H,20,21)(H,22,23)/b10-4+.
What are the key properties of 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid?
2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid has a molecular weight of 377.39 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid is sourced from PubChem (CID 73346518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).