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

C25H35NO5 — CID 52905506

IUPAC(E)-N-cycloheptyl-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)NC1CCCCCC1)C(=O)OC2
InChIInChI=1S/C25H35NO5/c1-16(12-14-21(27)26-18-9-7-5-6-8-10-18)11-13-19-23(29-3)17(2)20-15-31-25(28)22(20)24(19)30-4/h11,18H,5-10,12-15H2,1-4H3,(H,26,27)/b16-11+
InChIKeyWXHALYXEKQHCIS-LFIBNONCSA-N
MW429.56 g/mol
LogP4.79
Rot. Bonds8

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

(E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide (PubChem CID 52905506) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide.

Molecular Properties

Compound Name(E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
PubChem CID52905506
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(E)-N-cycloheptyl-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)NC1CCCCCC1)C(=O)OC2
InChIInChI=1S/C25H35NO5/c1-16(12-14-21(27)26-18-9-7-5-6-8-10-18)11-13-19-23(29-3)17(2)20-15-31-25(28)22(20)24(19)30-4/h11,18H,5-10,12-15H2,1-4H3,(H,26,27)/b16-11+
InChIKeyWXHALYXEKQHCIS-LFIBNONCSA-N
XLogP4.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
The IUPAC name of (E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide (CID 52905506) is (E)-N-cycloheptyl-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-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
The canonical SMILES for (E)-N-cycloheptyl-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)NC1CCCCCC1)C(=O)OC2.
What is the InChIKey of (E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
The InChIKey is WXHALYXEKQHCIS-LFIBNONCSA-N. The full InChI is InChI=1S/C25H35NO5/c1-16(12-14-21(27)26-18-9-7-5-6-8-10-18)11-13-19-23(29-3)17(2)20-15-31-25(28)22(20)24(19)30-4/h11,18H,5-10,12-15H2,1-4H3,(H,26,27)/b16-11+.
What are the key properties of (E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?
(E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide has a molecular weight of 429.56 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide is sourced from PubChem (CID 52905506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).