diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate

C23H24O5S — CID 142711783

IUPACdiethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#CSc1ccccc1)(C(=O)OCC)c1ccc(OC)cc1
InChIInChI=1S/C23H24O5S/c1-4-27-21(24)23(22(25)28-5-2,18-12-14-19(26-3)15-13-18)16-9-17-29-20-10-7-6-8-11-20/h6-8,10-15H,4-5,16H2,1-3H3
InChIKeyLEKJIQISPSHWIE-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.20
Rot. Bonds8

About diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate

diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate (PubChem CID 142711783) has the molecular formula C23H24O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate
PubChem CID142711783
Molecular FormulaC23H24O5S
Molecular Weight412.51 g/mol
Exact Mass412.13
IUPAC Namediethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#CSc1ccccc1)(C(=O)OCC)c1ccc(OC)cc1
InChIInChI=1S/C23H24O5S/c1-4-27-21(24)23(22(25)28-5-2,18-12-14-19(26-3)15-13-18)16-9-17-29-20-10-7-6-8-11-20/h6-8,10-15H,4-5,16H2,1-3H3
InChIKeyLEKJIQISPSHWIE-UHFFFAOYSA-N
XLogP4.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate?
The IUPAC name of diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate (CID 142711783) is diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate?
The canonical SMILES for diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate is CCOC(=O)C(CC#CSc1ccccc1)(C(=O)OCC)c1ccc(OC)cc1.
What is the InChIKey of diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate?
The InChIKey is LEKJIQISPSHWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5S/c1-4-27-21(24)23(22(25)28-5-2,18-12-14-19(26-3)15-13-18)16-9-17-29-20-10-7-6-8-11-20/h6-8,10-15H,4-5,16H2,1-3H3.
What are the key properties of diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate?
diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate has a molecular weight of 412.51 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate is sourced from PubChem (CID 142711783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).