(E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

C26H37NO5 — CID 52905490

IUPAC(E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
SMILESCOc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)NC1CCCCCCC1)C(=O)OC2
InChIInChI=1S/C26H37NO5/c1-17(13-15-22(28)27-19-10-8-6-5-7-9-11-19)12-14-20-24(30-3)18(2)21-16-32-26(29)23(21)25(20)31-4/h12,19H,5-11,13-16H2,1-4H3,(H,27,28)/b17-12+
InChIKeyOISGBSMBSYUILH-SFQUDFHCSA-N
MW443.58 g/mol
LogP5.18
Rot. Bonds8

About (E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

(E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide (PubChem CID 52905490) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is (E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide.

Molecular Properties

Compound Name(E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
PubChem CID52905490
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name(E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
SMILESCOc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)NC1CCCCCCC1)C(=O)OC2
InChIInChI=1S/C26H37NO5/c1-17(13-15-22(28)27-19-10-8-6-5-7-9-11-19)12-14-20-24(30-3)18(2)21-16-32-26(29)23(21)25(20)31-4/h12,19H,5-11,13-16H2,1-4H3,(H,27,28)/b17-12+
InChIKeyOISGBSMBSYUILH-SFQUDFHCSA-N
XLogP5.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905506
(E)-N-cyclopentyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905514
(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[(4S)-2,2-dimethyloxan-4-yl]-4-methylhex-4-enamide
CID 97425373
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
(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylhex-4-enamide
CID 52905492
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide
CID 163088529
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54555300
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
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 (E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
The IUPAC name of (E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide (CID 52905490) is (E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide.
What is the SMILES notation for (E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
The canonical SMILES for (E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide is COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)NC1CCCCCCC1)C(=O)OC2.
What is the InChIKey of (E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
The InChIKey is OISGBSMBSYUILH-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H37NO5/c1-17(13-15-22(28)27-19-10-8-6-5-7-9-11-19)12-14-20-24(30-3)18(2)21-16-32-26(29)23(21)25(20)31-4/h12,19H,5-11,13-16H2,1-4H3,(H,27,28)/b17-12+.
What are the key properties of (E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
(E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide has a molecular weight of 443.58 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide is sourced from PubChem (CID 52905490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).