(5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one

C27H32BrNO4 — CID 139123833

IUPAC(5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one
SMILESCCCCCC[C@@]1([C@H](CC(=O)C(C)(C)O)c2ccc(Br)cc2)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C27H32BrNO4/c1-4-5-6-10-17-27(25(31)29-24(33-27)20-11-8-7-9-12-20)22(18-23(30)26(2,3)32)19-13-15-21(28)16-14-19/h7-9,11-16,22,32H,4-6,10,17-18H2,1-3H3/t22-,27+/m1/s1
InChIKeyQBXSMLIUCINNCE-AMGIVPHBSA-N
MW514.46 g/mol
LogP5.98
Rot. Bonds11

About (5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one

(5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one (PubChem CID 139123833) has the molecular formula C27H32BrNO4 and a molecular weight of 514.46 g/mol. Its IUPAC name is (5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one
PubChem CID139123833
Molecular FormulaC27H32BrNO4
Molecular Weight514.46 g/mol
Exact Mass513.15
IUPAC Name(5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one
SMILESCCCCCC[C@@]1([C@H](CC(=O)C(C)(C)O)c2ccc(Br)cc2)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C27H32BrNO4/c1-4-5-6-10-17-27(25(31)29-24(33-27)20-11-8-7-9-12-20)22(18-23(30)26(2,3)32)19-13-15-21(28)16-14-19/h7-9,11-16,22,32H,4-6,10,17-18H2,1-3H3/t22-,27+/m1/s1
InChIKeyQBXSMLIUCINNCE-AMGIVPHBSA-N
XLogP5.98
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.46
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one?
The IUPAC name of (5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one (CID 139123833) is (5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one.
What is the SMILES notation for (5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one?
The canonical SMILES for (5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one is CCCCCC[C@@]1([C@H](CC(=O)C(C)(C)O)c2ccc(Br)cc2)OC(c2ccccc2)=NC1=O.
What is the InChIKey of (5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one?
The InChIKey is QBXSMLIUCINNCE-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H32BrNO4/c1-4-5-6-10-17-27(25(31)29-24(33-27)20-11-8-7-9-12-20)22(18-23(30)26(2,3)32)19-13-15-21(28)16-14-19/h7-9,11-16,22,32H,4-6,10,17-18H2,1-3H3/t22-,27+/m1/s1.
What are the key properties of (5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one?
(5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one has a molecular weight of 514.46 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-1-(4-bromophenyl)-4-hydroxy-4-methyl-3-oxopentyl]-5-hexyl-2-phenyl-1,3-oxazol-4-one is sourced from PubChem (CID 139123833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).