About (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
(E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (PubChem CID 170173618) has the molecular formula C27H30O7
and a molecular weight of 466.53 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one |
|---|
| PubChem CID | 170173618 |
|---|
| Molecular Formula | C27H30O7 |
|---|
| Molecular Weight | 466.53 g/mol |
|---|
| Exact Mass | 466.20 |
|---|
| IUPAC Name | (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one |
|---|
| SMILES | COCOc1cc(OC)c(C(=O)/C=C/c2cc3ccccc3o2)c(OCOC)c1CC=C(C)C |
|---|
| InChI | InChI=1S/C27H30O7/c1-18(2)10-12-21-24(32-16-29-3)15-25(31-5)26(27(21)33-17-30-4)22(28)13-11-20-14-19-8-6-7-9-23(19)34-20/h6-11,13-15H,12,16-17H2,1-5H3/b13-11+ |
|---|
| InChIKey | FDVQATUEPVWVHY-ACCUITESSA-N |
|---|
| XLogP | 5.81 |
|---|
| TPSA | 76.36 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 466.53 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (CID 170173618) is (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is COCOc1cc(OC)c(C(=O)/C=C/c2cc3ccccc3o2)c(OCOC)c1CC=C(C)C.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The InChIKey is FDVQATUEPVWVHY-ACCUITESSA-N. The full InChI is InChI=1S/C27H30O7/c1-18(2)10-12-21-24(32-16-29-3)15-25(31-5)26(27(21)33-17-30-4)22(28)13-11-20-14-19-8-6-7-9-23(19)34-20/h6-11,13-15H,12,16-17H2,1-5H3/b13-11+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
(E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one has a molecular weight of 466.53 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 170173618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).