3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one

C39H33GeNO2 — CID 164686912

IUPAC3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)COC(=O)N1/C(C#Cc1ccccc1)=C(\c1ccccc1)[Ge](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H33GeNO2/c1-39(2)30-43-38(42)41(39)36(29-28-31-18-8-3-9-19-31)37(32-20-10-4-11-21-32)40(33-22-12-5-13-23-33,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h3-27H,30H2,1-2H3/b37-36+
InChIKeyHGLULPSKTQCBOO-BSRQYYOTSA-N
MW620.31 g/mol
LogP6.39
Rot. Bonds6

About 3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one

3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 164686912) has the molecular formula C39H33GeNO2 and a molecular weight of 620.31 g/mol. Its IUPAC name is 3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
PubChem CID164686912
Molecular FormulaC39H33GeNO2
Molecular Weight620.31 g/mol
Exact Mass621.17
IUPAC Name3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)COC(=O)N1/C(C#Cc1ccccc1)=C(\c1ccccc1)[Ge](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H33GeNO2/c1-39(2)30-43-38(42)41(39)36(29-28-31-18-8-3-9-19-31)37(32-20-10-4-11-21-32)40(33-22-12-5-13-23-33,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h3-27H,30H2,1-2H3/b37-36+
InChIKeyHGLULPSKTQCBOO-BSRQYYOTSA-N
XLogP6.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.31
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 164686912) is 3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one is CC1(C)COC(=O)N1/C(C#Cc1ccccc1)=C(\c1ccccc1)[Ge](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is HGLULPSKTQCBOO-BSRQYYOTSA-N. The full InChI is InChI=1S/C39H33GeNO2/c1-39(2)30-43-38(42)41(39)36(29-28-31-18-8-3-9-19-31)37(32-20-10-4-11-21-32)40(33-22-12-5-13-23-33,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h3-27H,30H2,1-2H3/b37-36+.
What are the key properties of 3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 620.31 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1,4-diphenyl-1-triphenylgermylbut-1-en-3-yn-2-yl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 164686912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).