ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C22H30N2O6 — CID 67047257

IUPACethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCNC(=O)Nc1c(C/C=C(\C)CCC(=O)OCC)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C22H30N2O6/c1-6-23-22(27)24-19-15(10-8-13(3)9-11-17(25)29-7-2)20(28-5)14(4)16-12-30-21(26)18(16)19/h8H,6-7,9-12H2,1-5H3,(H2,23,24,27)/b13-8+
InChIKeyWHVGARCXQJACHK-MDWZMJQESA-N
MW418.49 g/mol
LogP3.65
Rot. Bonds9

About ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 67047257) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID67047257
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Nameethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCNC(=O)Nc1c(C/C=C(\C)CCC(=O)OCC)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C22H30N2O6/c1-6-23-22(27)24-19-15(10-8-13(3)9-11-17(25)29-7-2)20(28-5)14(4)16-12-30-21(26)18(16)19/h8H,6-7,9-12H2,1-5H3,(H2,23,24,27)/b13-8+
InChIKeyWHVGARCXQJACHK-MDWZMJQESA-N
XLogP3.65
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.65
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 ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 67047257) is ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is CCNC(=O)Nc1c(C/C=C(\C)CCC(=O)OCC)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is WHVGARCXQJACHK-MDWZMJQESA-N. The full InChI is InChI=1S/C22H30N2O6/c1-6-23-22(27)24-19-15(10-8-13(3)9-11-17(25)29-7-2)20(28-5)14(4)16-12-30-21(26)18(16)19/h8H,6-7,9-12H2,1-5H3,(H2,23,24,27)/b13-8+.
What are the key properties of ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 418.49 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 67047257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).