1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one

C24H18N2O6 — CID 157452511

IUPAC1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one
SMILESO=Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)CCc3ccccc3)no2)cc1
InChIInChI=1S/C24H18N2O6/c27-17-12-21(29)24(22(13-17)31-18-9-7-16(25-30)8-10-18)23-14-19(26-32-23)20(28)11-6-15-4-2-1-3-5-15/h1-5,7-10,12-14,27,29H,6,11H2
InChIKeyBSYSOKQQRBZFBH-UHFFFAOYSA-N
MW430.42 g/mol
LogP5.76
Rot. Bonds8

About 1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one

1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one (PubChem CID 157452511) has the molecular formula C24H18N2O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is 1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one
PubChem CID157452511
Molecular FormulaC24H18N2O6
Molecular Weight430.42 g/mol
Exact Mass430.12
IUPAC Name1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one
SMILESO=Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)CCc3ccccc3)no2)cc1
InChIInChI=1S/C24H18N2O6/c27-17-12-21(29)24(22(13-17)31-18-9-7-16(25-30)8-10-18)23-14-19(26-32-23)20(28)11-6-15-4-2-1-3-5-15/h1-5,7-10,12-14,27,29H,6,11H2
InChIKeyBSYSOKQQRBZFBH-UHFFFAOYSA-N
XLogP5.76
TPSA122.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Nms-E973
CID 135566652
5-[2,4-Dihydroxy-6-(4-Nitrophenoxy)phenyl]-N-Ethyl-1,2-Oxazole-3-Carboxamide
CID 135566656
5-(2-Fluoro-5-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]-1-propen-1-yl}phenyl)-1,2-oxazole-3-carboxylic acid
CID 447994
US8993556, N-(1-Cyclohexylpiperidin-4-yl)-5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]isoxazole-3-carboxamide
CID 136013530
5-[2-[4-(dimethylamino)phenoxy]-4,6-dihydroxyphenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
CID 136013680
5-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
CID 136219394
4-Ethyl-5-methoxy-2-[4-phenyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
CID 1402231
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol
CID 727517
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol
CID 928772
{4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-acetic acid
CID 10004390
3-{4-[3-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-propoxy]-phenyl}-propionic acid
CID 17894227
2-(4-(3-(3-Phenyl-7-propylbenzo[d]isoxazol-6-yloxy)propoxy)phenyl)acetic acid
CID 18702001

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one (CID 157452511) is 1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one is O=Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)CCc3ccccc3)no2)cc1.
What is the InChIKey of 1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one?
The InChIKey is BSYSOKQQRBZFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6/c27-17-12-21(29)24(22(13-17)31-18-9-7-16(25-30)8-10-18)23-14-19(26-32-23)20(28)11-6-15-4-2-1-3-5-15/h1-5,7-10,12-14,27,29H,6,11H2.
What are the key properties of 1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one?
1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one has a molecular weight of 430.42 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2,4-dihydroxy-6-(4-nitrosophenoxy)phenyl]-1,2-oxazol-3-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 157452511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).