(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

C25H35NO6 — CID 97425373

IUPAC(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
SMILESCOc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)N[C@H]1CCOC(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)/b15-7+/t17-/m0/s1
InChIKeyUKHLKGDSYNFLLB-QRMGNNRRSA-N
MW445.56 g/mol
LogP4.03
Rot. Bonds8

About (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

(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 (PubChem CID 97425373) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97425373
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name(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
SMILESCOc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)N[C@H]1CCOC(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)/b15-7+/t17-/m0/s1
InChIKeyUKHLKGDSYNFLLB-QRMGNNRRSA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)N[C@H]1CCOC(C)(C)C1)C(=O)OC2.
What is the InChIKey of (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?
The InChIKey is UKHLKGDSYNFLLB-QRMGNNRRSA-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)/b15-7+/t17-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 97425373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).