4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol

C30H37BrN2O3 — CID 159710828

IUPAC4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol
SMILESCc1oc(-c2ccccc2)nc1CCCCCBr.Cc1oc(-c2ccccc2)nc1CCCCCO
InChIInChI=1S/C15H18BrNO.C15H19NO2/c1-12-14(10-6-3-7-11-16)17-15(18-12)13-8-4-2-5-9-13;1-12-14(10-6-3-7-11-17)16-15(18-12)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3;2,4-5,8-9,17H,3,6-7,10-11H2,1H3
InChIKeyMYUWKXKKVOHIPY-UHFFFAOYSA-N
MW553.54 g/mol
LogP8.11
Rot. Bonds12

About 4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol

4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol (PubChem CID 159710828) has the molecular formula C30H37BrN2O3 and a molecular weight of 553.54 g/mol. Its IUPAC name is 4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol.

Molecular Properties

Compound Name4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol
PubChem CID159710828
Molecular FormulaC30H37BrN2O3
Molecular Weight553.54 g/mol
Exact Mass552.20
IUPAC Name4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol
SMILESCc1oc(-c2ccccc2)nc1CCCCCBr.Cc1oc(-c2ccccc2)nc1CCCCCO
InChIInChI=1S/C15H18BrNO.C15H19NO2/c1-12-14(10-6-3-7-11-16)17-15(18-12)13-8-4-2-5-9-13;1-12-14(10-6-3-7-11-17)16-15(18-12)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3;2,4-5,8-9,17H,3,6-7,10-11H2,1H3
InChIKeyMYUWKXKKVOHIPY-UHFFFAOYSA-N
XLogP8.11
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine
CID 15616431
5-methyl-4-[2-[(6-methyl-2-pyridinyl)oxy]ethyl]-2-phenyl-1,3-oxazole
CID 20723570
2-[2-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethanol;ethane;ethanol
CID 142910946
1-(2-bromophenyl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-ol
CID 67747137
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetaldehyde
CID 18984662
4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]benzaldehyde
CID 14456655
N-benzyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]hydroxylamine
CID 23176293
methyl 6-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexanoate
CID 23568566
4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde
CID 19013418
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
N'-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanimidamide
CID 57365509
5-methyl-2-phenyl-4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-1,3-oxazole
CID 18003621

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol?
The IUPAC name of 4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol (CID 159710828) is 4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol.
What is the SMILES notation for 4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol?
The canonical SMILES for 4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol is Cc1oc(-c2ccccc2)nc1CCCCCBr.Cc1oc(-c2ccccc2)nc1CCCCCO.
What is the InChIKey of 4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol?
The InChIKey is MYUWKXKKVOHIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO.C15H19NO2/c1-12-14(10-6-3-7-11-16)17-15(18-12)13-8-4-2-5-9-13;1-12-14(10-6-3-7-11-17)16-15(18-12)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3;2,4-5,8-9,17H,3,6-7,10-11H2,1H3.
What are the key properties of 4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol?
4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol has a molecular weight of 553.54 g/mol, XLogP of 8.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol is sourced from PubChem (CID 159710828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).