[(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C36H42N2O3 — CID 10973654

IUPAC[(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)OCCC[C@@H](/C=C/C#Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H42N2O3/c1-35(2)29-41-36(3,4)38(35)34(39)40-26-16-25-33(24-15-14-19-30-17-8-5-9-18-30)37(27-31-20-10-6-11-21-31)28-32-22-12-7-13-23-32/h5-13,15,17-18,20-24,33H,16,25-29H2,1-4H3/b24-15+/t33-/m1/s1
InChIKeyJWWJJLBWDMVNAN-MDXJBHJOSA-N
MW550.74 g/mol
LogP7.43
Rot. Bonds10

About [(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10973654) has the molecular formula C36H42N2O3 and a molecular weight of 550.74 g/mol. Its IUPAC name is [(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10973654
Molecular FormulaC36H42N2O3
Molecular Weight550.74 g/mol
Exact Mass550.32
IUPAC Name[(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)OCCC[C@@H](/C=C/C#Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H42N2O3/c1-35(2)29-41-36(3,4)38(35)34(39)40-26-16-25-33(24-15-14-19-30-17-8-5-9-18-30)37(27-31-20-10-6-11-21-31)28-32-22-12-7-13-23-32/h5-13,15,17-18,20-24,33H,16,25-29H2,1-4H3/b24-15+/t33-/m1/s1
InChIKeyJWWJJLBWDMVNAN-MDXJBHJOSA-N
XLogP7.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 10973654) is [(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1(C)COC(C)(C)N1C(=O)OCCC[C@@H](/C=C/C#Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JWWJJLBWDMVNAN-MDXJBHJOSA-N. The full InChI is InChI=1S/C36H42N2O3/c1-35(2)29-41-36(3,4)38(35)34(39)40-26-16-25-33(24-15-14-19-30-17-8-5-9-18-30)37(27-31-20-10-6-11-21-31)28-32-22-12-7-13-23-32/h5-13,15,17-18,20-24,33H,16,25-29H2,1-4H3/b24-15+/t33-/m1/s1.
What are the key properties of [(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 550.74 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-(dibenzylamino)-8-phenyloct-5-en-7-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10973654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).