3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one

C25H33NO4S — CID 89294122

IUPAC3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one
SMILESC=C(OC)c1ccc(CCCC2OCC(=O)N2c2ccc([C@@H](O)CCCCC)cc2)s1
InChIInChI=1S/C25H33NO4S/c1-4-5-6-9-22(27)19-11-13-20(14-12-19)26-24(28)17-30-25(26)10-7-8-21-15-16-23(31-21)18(2)29-3/h11-16,22,25,27H,2,4-10,17H2,1,3H3/t22-,25?/m0/s1
InChIKeyZNAWPWTZNICOTM-XADRRFQNSA-N
MW443.61 g/mol
LogP5.69
Rot. Bonds12

About 3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one

3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one (PubChem CID 89294122) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one
PubChem CID89294122
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one
SMILESC=C(OC)c1ccc(CCCC2OCC(=O)N2c2ccc([C@@H](O)CCCCC)cc2)s1
InChIInChI=1S/C25H33NO4S/c1-4-5-6-9-22(27)19-11-13-20(14-12-19)26-24(28)17-30-25(26)10-7-8-21-15-16-23(31-21)18(2)29-3/h11-16,22,25,27H,2,4-10,17H2,1,3H3/t22-,25?/m0/s1
InChIKeyZNAWPWTZNICOTM-XADRRFQNSA-N
XLogP5.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one?
The IUPAC name of 3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one (CID 89294122) is 3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one.
What is the SMILES notation for 3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one?
The canonical SMILES for 3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one is C=C(OC)c1ccc(CCCC2OCC(=O)N2c2ccc([C@@H](O)CCCCC)cc2)s1.
What is the InChIKey of 3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one?
The InChIKey is ZNAWPWTZNICOTM-XADRRFQNSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-4-5-6-9-22(27)19-11-13-20(14-12-19)26-24(28)17-30-25(26)10-7-8-21-15-16-23(31-21)18(2)29-3/h11-16,22,25,27H,2,4-10,17H2,1,3H3/t22-,25?/m0/s1.
What are the key properties of 3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one?
3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one has a molecular weight of 443.61 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one is sourced from PubChem (CID 89294122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).