methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate

C33H45NO4 — CID 18474959

IUPACmethyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate
SMILESCCCCCCCCCCCCC/C=C/C1OC(=O)N(C(c2ccccc2)c2ccccc2)C1C(=O)OC
InChIInChI=1S/C33H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-26-29-31(32(35)37-2)34(33(36)38-29)30(27-22-17-15-18-23-27)28-24-19-16-20-25-28/h15-26,29-31H,3-14H2,1-2H3/b26-21+
InChIKeyGQNRCEIOMFKOME-YYADALCUSA-N
MW519.73 g/mol
LogP8.40
Rot. Bonds17

About methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate

methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate (PubChem CID 18474959) has the molecular formula C33H45NO4 and a molecular weight of 519.73 g/mol. Its IUPAC name is methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate
PubChem CID18474959
Molecular FormulaC33H45NO4
Molecular Weight519.73 g/mol
Exact Mass519.33
IUPAC Namemethyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate
SMILESCCCCCCCCCCCCC/C=C/C1OC(=O)N(C(c2ccccc2)c2ccccc2)C1C(=O)OC
InChIInChI=1S/C33H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-26-29-31(32(35)37-2)34(33(36)38-29)30(27-22-17-15-18-23-27)28-24-19-16-20-25-28/h15-26,29-31H,3-14H2,1-2H3/b26-21+
InChIKeyGQNRCEIOMFKOME-YYADALCUSA-N
XLogP8.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate (CID 18474959) is methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate is CCCCCCCCCCCCC/C=C/C1OC(=O)N(C(c2ccccc2)c2ccccc2)C1C(=O)OC.
What is the InChIKey of methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is GQNRCEIOMFKOME-YYADALCUSA-N. The full InChI is InChI=1S/C33H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-26-29-31(32(35)37-2)34(33(36)38-29)30(27-22-17-15-18-23-27)28-24-19-16-20-25-28/h15-26,29-31H,3-14H2,1-2H3/b26-21+.
What are the key properties of methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate?
methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 519.73 g/mol, XLogP of 8.40, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 18474959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).