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

C25H35NO6 — CID 71825855

IUPAC6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide
SMILESCOc1c(C)c2c(c(OC)c1CC=C(C)CCC(=O)NC1CCOC(C)(C)C1)C(=O)OC2
InChIInChI=1S/C25H35NO6/c1-15(8-10-20(27)26-17-11-12-32-25(3,4)13-17)7-9-18-22(29-5)16(2)19-14-31-24(28)21(19)23(18)30-6/h7,17H,8-14H2,1-6H3,(H,26,27)
InChIKeyUKHLKGDSYNFLLB-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.03
Rot. Bonds8

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

6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide (PubChem CID 71825855) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide.

Molecular Properties

Compound Name6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide
PubChem CID71825855
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide
SMILESCOc1c(C)c2c(c(OC)c1CC=C(C)CCC(=O)NC1CCOC(C)(C)C1)C(=O)OC2
InChIInChI=1S/C25H35NO6/c1-15(8-10-20(27)26-17-11-12-32-25(3,4)13-17)7-9-18-22(29-5)16(2)19-14-31-24(28)21(19)23(18)30-6/h7,17H,8-14H2,1-6H3,(H,26,27)
InChIKeyUKHLKGDSYNFLLB-UHFFFAOYSA-N
XLogP4.03
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905490
(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
methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate
CID 52905493
(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
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
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
4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid
CID 139590660
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium
CID 58587664

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide?
The IUPAC name of 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) is 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide.
What is the SMILES notation for 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide?
The canonical SMILES for 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide is COc1c(C)c2c(c(OC)c1CC=C(C)CCC(=O)NC1CCOC(C)(C)C1)C(=O)OC2.
What is the InChIKey of 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide?
The InChIKey is UKHLKGDSYNFLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO6/c1-15(8-10-20(27)26-17-11-12-32-25(3,4)13-17)7-9-18-22(29-5)16(2)19-14-31-24(28)21(19)23(18)30-6/h7,17H,8-14H2,1-6H3,(H,26,27).
What are the key properties of 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide?
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide has a molecular weight of 445.56 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide is sourced from PubChem (CID 71825855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).