tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C29H34O5 — CID 155659833

IUPACtert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCc1ccc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c3)oc2c1
InChIInChI=1S/C29H34O5/c1-9-20-10-12-22-17-25(32-24(22)16-20)23(30)13-11-21-14-18(2)26(19(3)15-21)33-29(7,8)27(31)34-28(4,5)6/h10-17H,9H2,1-8H3/b13-11+
InChIKeyGMQIABHVCMEKNC-ACCUITESSA-N
MW462.59 g/mol
LogP7.01
Rot. Bonds7

About tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 155659833) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
PubChem CID155659833
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Nametert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCc1ccc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c3)oc2c1
InChIInChI=1S/C29H34O5/c1-9-20-10-12-22-17-25(32-24(22)16-20)23(30)13-11-21-14-18(2)26(19(3)15-21)33-29(7,8)27(31)34-28(4,5)6/h10-17H,9H2,1-8H3/b13-11+
InChIKeyGMQIABHVCMEKNC-ACCUITESSA-N
XLogP7.01
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 155659833) is tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is CCc1ccc2cc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c3)oc2c1.
What is the InChIKey of tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is GMQIABHVCMEKNC-ACCUITESSA-N. The full InChI is InChI=1S/C29H34O5/c1-9-20-10-12-22-17-25(32-24(22)16-20)23(30)13-11-21-14-18(2)26(19(3)15-21)33-29(7,8)27(31)34-28(4,5)6/h10-17H,9H2,1-8H3/b13-11+.
What are the key properties of tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 462.59 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(E)-3-(6-ethyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 155659833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).