(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide

C24H27NO6 — CID 52905126

IUPAC(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide
SMILESCOc1ccc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)cc1
InChIInChI=1S/C24H27NO6/c1-14(6-12-20(26)25-16-7-9-17(29-3)10-8-16)5-11-18-22(27)21-19(13-31-24(21)28)15(2)23(18)30-4/h5,7-10,27H,6,11-13H2,1-4H3,(H,25,26)/b14-5+
InChIKeyNIQAQYJKCFYYBX-LHHJGKSTSA-N
MW425.48 g/mol
LogP4.30
Rot. Bonds8

About (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide (PubChem CID 52905126) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide.

Molecular Properties

Compound Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide
PubChem CID52905126
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide
SMILESCOc1ccc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)cc1
InChIInChI=1S/C24H27NO6/c1-14(6-12-20(26)25-16-7-9-17(29-3)10-8-16)5-11-18-22(27)21-19(13-31-24(21)28)15(2)23(18)30-4/h5,7-10,27H,6,11-13H2,1-4H3,(H,25,26)/b14-5+
InChIKeyNIQAQYJKCFYYBX-LHHJGKSTSA-N
XLogP4.30
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
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 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide?
The IUPAC name of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide (CID 52905126) is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide.
What is the SMILES notation for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide?
The canonical SMILES for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide is COc1ccc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)cc1.
What is the InChIKey of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide?
The InChIKey is NIQAQYJKCFYYBX-LHHJGKSTSA-N. The full InChI is InChI=1S/C24H27NO6/c1-14(6-12-20(26)25-16-7-9-17(29-3)10-8-16)5-11-18-22(27)21-19(13-31-24(21)28)15(2)23(18)30-4/h5,7-10,27H,6,11-13H2,1-4H3,(H,25,26)/b14-5+.
What are the key properties of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide?
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide has a molecular weight of 425.48 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide is sourced from PubChem (CID 52905126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).