methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate

C24H26O3 — CID 154693500

IUPACmethyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1Cc2cc(C#Cc3ccc(C(C)(C)C)cc3)ccc2O1
InChIInChI=1S/C24H26O3/c1-24(2,3)20-10-7-17(8-11-20)5-6-18-9-13-22-19(15-18)16-21(27-22)12-14-23(25)26-4/h7-11,13,15,21H,12,14,16H2,1-4H3/t21-/m1/s1
InChIKeyVEYRSRNTBIGWSJ-OAQYLSRUSA-N
MW362.47 g/mol
LogP4.64
Rot. Bonds3

About methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate

methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate (PubChem CID 154693500) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate
PubChem CID154693500
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Namemethyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1Cc2cc(C#Cc3ccc(C(C)(C)C)cc3)ccc2O1
InChIInChI=1S/C24H26O3/c1-24(2,3)20-10-7-17(8-11-20)5-6-18-9-13-22-19(15-18)16-21(27-22)12-14-23(25)26-4/h7-11,13,15,21H,12,14,16H2,1-4H3/t21-/m1/s1
InChIKeyVEYRSRNTBIGWSJ-OAQYLSRUSA-N
XLogP4.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate?
The IUPAC name of methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate (CID 154693500) is methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate is COC(=O)CC[C@@H]1Cc2cc(C#Cc3ccc(C(C)(C)C)cc3)ccc2O1.
What is the InChIKey of methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate?
The InChIKey is VEYRSRNTBIGWSJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26O3/c1-24(2,3)20-10-7-17(8-11-20)5-6-18-9-13-22-19(15-18)16-21(27-22)12-14-23(25)26-4/h7-11,13,15,21H,12,14,16H2,1-4H3/t21-/m1/s1.
What are the key properties of methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate?
methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate has a molecular weight of 362.47 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-5-[2-(4-tert-butylphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]propanoate is sourced from PubChem (CID 154693500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).