[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate

C36H43NO4 — CID 18474873

IUPAC[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate
SMILESCC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C2C(C(C)C)OC(=O)N2C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C36H43NO4/c1-24(2)33-32(37(35(39)41-33)31(26-15-9-6-10-16-26)27-17-11-7-12-18-27)34(38)40-30-23-25(3)21-22-29(30)36(4,5)28-19-13-8-14-20-28/h6-20,24-25,29-33H,21-23H2,1-5H3
InChIKeyYNRKRFXRUCCCKI-UHFFFAOYSA-N
MW553.74 g/mol
LogP7.95
Rot. Bonds8

About [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate (PubChem CID 18474873) has the molecular formula C36H43NO4 and a molecular weight of 553.74 g/mol. Its IUPAC name is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate
PubChem CID18474873
Molecular FormulaC36H43NO4
Molecular Weight553.74 g/mol
Exact Mass553.32
IUPAC Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate
SMILESCC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C2C(C(C)C)OC(=O)N2C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C36H43NO4/c1-24(2)33-32(37(35(39)41-33)31(26-15-9-6-10-16-26)27-17-11-7-12-18-27)34(38)40-30-23-25(3)21-22-29(30)36(4,5)28-19-13-8-14-20-28/h6-20,24-25,29-33H,21-23H2,1-5H3
InChIKeyYNRKRFXRUCCCKI-UHFFFAOYSA-N
XLogP7.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate?
The IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate (CID 18474873) is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate is CC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C2C(C(C)C)OC(=O)N2C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate?
The InChIKey is YNRKRFXRUCCCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO4/c1-24(2)33-32(37(35(39)41-33)31(26-15-9-6-10-16-26)27-17-11-7-12-18-27)34(38)40-30-23-25(3)21-22-29(30)36(4,5)28-19-13-8-14-20-28/h6-20,24-25,29-33H,21-23H2,1-5H3.
What are the key properties of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate?
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate has a molecular weight of 553.74 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-benzhydryl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 18474873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).