1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid

C50H77BrN2O7 — CID 158674251

IUPAC1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC(=O)C(Br)c1ccccc1.O=C(O)C(Oc1ccccc1-c1ccno1)c1ccccc1.Oc1ccccc1-c1ccno1
InChIInChI=1S/C17H13NO4.C9H9BrO.C9H7NO2.6C2H6.3CH4/c19-17(20)16(12-6-2-1-3-7-12)21-14-9-5-4-8-13(14)15-10-11-18-22-15;1-7(11)9(10)8-5-3-2-4-6-8;11-8-4-2-1-3-7(8)9-5-6-10-12-9;6*1-2;;;/h1-11,16H,(H,19,20);2-6,9H,1H3;1-6,11H;6*1-2H3;3*1H4
InChIKeyIEHYYGCCXPYXOA-UHFFFAOYSA-N
MW898.08 g/mol
LogP16.37
Rot. Bonds8

About 1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid

1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid (PubChem CID 158674251) has the molecular formula C50H77BrN2O7 and a molecular weight of 898.08 g/mol. Its IUPAC name is 1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid
PubChem CID158674251
Molecular FormulaC50H77BrN2O7
Molecular Weight898.08 g/mol
Exact Mass896.49
IUPAC Name1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC(=O)C(Br)c1ccccc1.O=C(O)C(Oc1ccccc1-c1ccno1)c1ccccc1.Oc1ccccc1-c1ccno1
InChIInChI=1S/C17H13NO4.C9H9BrO.C9H7NO2.6C2H6.3CH4/c19-17(20)16(12-6-2-1-3-7-12)21-14-9-5-4-8-13(14)15-10-11-18-22-15;1-7(11)9(10)8-5-3-2-4-6-8;11-8-4-2-1-3-7(8)9-5-6-10-12-9;6*1-2;;;/h1-11,16H,(H,19,20);2-6,9H,1H3;1-6,11H;6*1-2H3;3*1H4
InChIKeyIEHYYGCCXPYXOA-UHFFFAOYSA-N
XLogP16.37
TPSA135.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.08
LogP ≤ 516.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-bromo-5-fluoro-2-(1,2-oxazol-5-yl)phenoxy]propanoic acid
CID 138683950
4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
CID 162092870
2-[2-(4-methyl-1H-pyrazol-5-yl)phenoxy]-2-phenylacetic acid
CID 166402604
(2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
CID 138683986
(2R)-2-(4-fluorophenoxy)-2-phenylacetic acid
CID 42252726
(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid
CID 138684075
2-(2-benzoylphenoxy)-2-phenylacetic acid
CID 135075285
2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
CID 158128628
1-phenyl-1-trimethylsilyloxypropan-2-one
CID 14957195
2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
CID 159304856
2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
CID 138684066
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
CID 142810900

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid?
The IUPAC name of 1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid (CID 158674251) is 1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid?
The canonical SMILES for 1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid is C.C.C.CC.CC.CC.CC.CC.CC.CC(=O)C(Br)c1ccccc1.O=C(O)C(Oc1ccccc1-c1ccno1)c1ccccc1.Oc1ccccc1-c1ccno1.
What is the InChIKey of 1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid?
The InChIKey is IEHYYGCCXPYXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4.C9H9BrO.C9H7NO2.6C2H6.3CH4/c19-17(20)16(12-6-2-1-3-7-12)21-14-9-5-4-8-13(14)15-10-11-18-22-15;1-7(11)9(10)8-5-3-2-4-6-8;11-8-4-2-1-3-7(8)9-5-6-10-12-9;6*1-2;;;/h1-11,16H,(H,19,20);2-6,9H,1H3;1-6,11H;6*1-2H3;3*1H4.
What are the key properties of 1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid?
1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid has a molecular weight of 898.08 g/mol, XLogP of 16.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-phenylpropan-2-one;ethane;methane;2-(1,2-oxazol-5-yl)phenol;2-[2-(1,2-oxazol-5-yl)phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 158674251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).