ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate

C29H36O4 — CID 59682076

IUPACethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate
SMILESCCCOc1c(-c2cccc3cc(/C(C)=C/C(=O)OCC)oc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C29H36O4/c1-8-13-32-29-24(19(5)6)15-22(18(3)4)16-25(29)23-12-10-11-21-17-26(33-28(21)23)20(7)14-27(30)31-9-2/h10-12,14-19H,8-9,13H2,1-7H3/b20-14+
InChIKeyXSAHYDROKSYKQU-XSFVSMFZSA-N
MW448.60 g/mol
LogP8.10
Rot. Bonds9

About ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate

ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate (PubChem CID 59682076) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate
PubChem CID59682076
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Nameethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate
SMILESCCCOc1c(-c2cccc3cc(/C(C)=C/C(=O)OCC)oc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C29H36O4/c1-8-13-32-29-24(19(5)6)15-22(18(3)4)16-25(29)23-12-10-11-21-17-26(33-28(21)23)20(7)14-27(30)31-9-2/h10-12,14-19H,8-9,13H2,1-7H3/b20-14+
InChIKeyXSAHYDROKSYKQU-XSFVSMFZSA-N
XLogP8.10
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate (CID 59682076) is ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate is CCCOc1c(-c2cccc3cc(/C(C)=C/C(=O)OCC)oc23)cc(C(C)C)cc1C(C)C.
What is the InChIKey of ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate?
The InChIKey is XSAHYDROKSYKQU-XSFVSMFZSA-N. The full InChI is InChI=1S/C29H36O4/c1-8-13-32-29-24(19(5)6)15-22(18(3)4)16-25(29)23-12-10-11-21-17-26(33-28(21)23)20(7)14-27(30)31-9-2/h10-12,14-19H,8-9,13H2,1-7H3/b20-14+.
What are the key properties of ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate?
ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate has a molecular weight of 448.60 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate is sourced from PubChem (CID 59682076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).