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

C22H31NO5 — CID 67046774

IUPACpropan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCNc1c(C/C=C(\C)CCC(=O)OC(C)C)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C22H31NO5/c1-7-23-20-16(10-8-14(4)9-11-18(24)28-13(2)3)21(26-6)15(5)17-12-27-22(25)19(17)20/h8,13,23H,7,9-12H2,1-6H3/b14-8+
InChIKeyWKJXALZYIUFRGT-RIYZIHGNSA-N
MW389.49 g/mol
LogP4.33
Rot. Bonds9

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

propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 67046774) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID67046774
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Namepropan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCNc1c(C/C=C(\C)CCC(=O)OC(C)C)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C22H31NO5/c1-7-23-20-16(10-8-14(4)9-11-18(24)28-13(2)3)21(26-6)15(5)17-12-27-22(25)19(17)20/h8,13,23H,7,9-12H2,1-6H3/b14-8+
InChIKeyWKJXALZYIUFRGT-RIYZIHGNSA-N
XLogP4.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.33
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 propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 67046774) is propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is CCNc1c(C/C=C(\C)CCC(=O)OC(C)C)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is WKJXALZYIUFRGT-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H31NO5/c1-7-23-20-16(10-8-14(4)9-11-18(24)28-13(2)3)21(26-6)15(5)17-12-27-22(25)19(17)20/h8,13,23H,7,9-12H2,1-6H3/b14-8+.
What are the key properties of propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 389.49 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 67046774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).