4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one

C31H35NO4S — CID 18790118

IUPAC4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(Cc2ccccc2)N1C(=O)C(CCSc1ccccc1)C(O)CCCCc1ccccc1
InChIInChI=1S/C31H35NO4S/c33-29(19-11-10-14-24-12-4-1-5-13-24)28(20-21-37-27-17-8-3-9-18-27)30(34)32-26(23-36-31(32)35)22-25-15-6-2-7-16-25/h1-9,12-13,15-18,26,28-29,33H,10-11,14,19-23H2
InChIKeyIUICHUINVFLQFU-UHFFFAOYSA-N
MW517.69 g/mol
LogP6.15
Rot. Bonds13

About 4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one (PubChem CID 18790118) has the molecular formula C31H35NO4S and a molecular weight of 517.69 g/mol. Its IUPAC name is 4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one
PubChem CID18790118
Molecular FormulaC31H35NO4S
Molecular Weight517.69 g/mol
Exact Mass517.23
IUPAC Name4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(Cc2ccccc2)N1C(=O)C(CCSc1ccccc1)C(O)CCCCc1ccccc1
InChIInChI=1S/C31H35NO4S/c33-29(19-11-10-14-24-12-4-1-5-13-24)28(20-21-37-27-17-8-3-9-18-27)30(34)32-26(23-36-31(32)35)22-25-15-6-2-7-16-25/h1-9,12-13,15-18,26,28-29,33H,10-11,14,19-23H2
InChIKeyIUICHUINVFLQFU-UHFFFAOYSA-N
XLogP6.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one (CID 18790118) is 4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one is O=C1OCC(Cc2ccccc2)N1C(=O)C(CCSc1ccccc1)C(O)CCCCc1ccccc1.
What is the InChIKey of 4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one?
The InChIKey is IUICHUINVFLQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4S/c33-29(19-11-10-14-24-12-4-1-5-13-24)28(20-21-37-27-17-8-3-9-18-27)30(34)32-26(23-36-31(32)35)22-25-15-6-2-7-16-25/h1-9,12-13,15-18,26,28-29,33H,10-11,14,19-23H2.
What are the key properties of 4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one has a molecular weight of 517.69 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[3-hydroxy-7-phenyl-2-(2-phenylsulfanylethyl)heptanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 18790118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).