methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate

C20H27BO4 — CID 149270594

IUPACmethyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate
SMILESCOC(=O)/C=C/C=C/C(=C/B(OC(C)C)OC(C)C)c1ccccc1
InChIInChI=1S/C20H27BO4/c1-16(2)24-21(25-17(3)4)15-19(18-11-7-6-8-12-18)13-9-10-14-20(22)23-5/h6-17H,1-5H3/b13-9+,14-10+,19-15-
InChIKeyXQZOFLURQKVVHS-AYBFFKPQSA-N
MW342.24 g/mol
LogP4.23
Rot. Bonds9

About methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate

methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate (PubChem CID 149270594) has the molecular formula C20H27BO4 and a molecular weight of 342.24 g/mol. Its IUPAC name is methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate
PubChem CID149270594
Molecular FormulaC20H27BO4
Molecular Weight342.24 g/mol
Exact Mass342.20
IUPAC Namemethyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate
SMILESCOC(=O)/C=C/C=C/C(=C/B(OC(C)C)OC(C)C)c1ccccc1
InChIInChI=1S/C20H27BO4/c1-16(2)24-21(25-17(3)4)15-19(18-11-7-6-8-12-18)13-9-10-14-20(22)23-5/h6-17H,1-5H3/b13-9+,14-10+,19-15-
InChIKeyXQZOFLURQKVVHS-AYBFFKPQSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate (CID 149270594) is methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate is COC(=O)/C=C/C=C/C(=C/B(OC(C)C)OC(C)C)c1ccccc1.
What is the InChIKey of methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate?
The InChIKey is XQZOFLURQKVVHS-AYBFFKPQSA-N. The full InChI is InChI=1S/C20H27BO4/c1-16(2)24-21(25-17(3)4)15-19(18-11-7-6-8-12-18)13-9-10-14-20(22)23-5/h6-17H,1-5H3/b13-9+,14-10+,19-15-.
What are the key properties of methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate?
methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate has a molecular weight of 342.24 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6Z)-7-di(propan-2-yloxy)boranyl-6-phenylhepta-2,4,6-trienoate is sourced from PubChem (CID 149270594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).