bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone

C45H36N2O9 — CID 70603741

IUPACbis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone
SMILESCC(COc1ccc(-c2nc3ccccc3o2)cc1)Oc1ccc(C(=O)c2ccc(OC(C)COc3ccc(-c4nc5ccccc5o4)cc3)cc2O)c(O)c1
InChIInChI=1S/C45H36N2O9/c1-27(25-51-31-15-11-29(12-16-31)44-46-37-7-3-5-9-41(37)55-44)53-33-19-21-35(39(48)23-33)43(50)36-22-20-34(24-40(36)49)54-28(2)26-52-32-17-13-30(14-18-32)45-47-38-8-4-6-10-42(38)56-45/h3-24,27-28,48-49H,25-26H2,1-2H3
InChIKeyQHRODDGMGQYQTF-UHFFFAOYSA-N
MW748.79 g/mol
LogP9.64
Rot. Bonds14

About bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone

bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone (PubChem CID 70603741) has the molecular formula C45H36N2O9 and a molecular weight of 748.79 g/mol. Its IUPAC name is bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone.

Molecular Properties

Compound Namebis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone
PubChem CID70603741
Molecular FormulaC45H36N2O9
Molecular Weight748.79 g/mol
Exact Mass748.24
IUPAC Namebis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone
SMILESCC(COc1ccc(-c2nc3ccccc3o2)cc1)Oc1ccc(C(=O)c2ccc(OC(C)COc3ccc(-c4nc5ccccc5o4)cc3)cc2O)c(O)c1
InChIInChI=1S/C45H36N2O9/c1-27(25-51-31-15-11-29(12-16-31)44-46-37-7-3-5-9-41(37)55-44)53-33-19-21-35(39(48)23-33)43(50)36-22-20-34(24-40(36)49)54-28(2)26-52-32-17-13-30(14-18-32)45-47-38-8-4-6-10-42(38)56-45/h3-24,27-28,48-49H,25-26H2,1-2H3
InChIKeyQHRODDGMGQYQTF-UHFFFAOYSA-N
XLogP9.64
TPSA146.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.79
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]-2,2-dimethylpropoxy]-2-hydroxyphenyl]-[4-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]-2,2-dimethylpropoxy]phenyl]methanone
CID 70603913
2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 91678637
5-(1,3-benzoxazol-2-yl)-2-propan-2-ylpyridin-3-ol
CID 168882947
2-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propan-1-amine
CID 117098248
4-[4-(1,3-benzoxazol-2-yl)phenoxy]-N-hydroxybutanamide
CID 24772014
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-(2-methylpropoxy)benzamide
CID 135645665
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1098892
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(4-methoxyphenoxy)acetamide
CID 1160093
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 1109001
[4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate
CID 127045111
2-[4-[1-[1-[2-[4-(1,3-benzoxazol-2-yl)phenoxy]propoxy]-3-[1-[2-[[3-[2-[4-(1,3-benzoxazol-2-yl)phenoxy]propoxy]-2-[2-[2-[4-(1,3-benzoxazol-2-yl)phenoxy]propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[4-(1,3-benzoxazol-2-yl)phenoxy]propoxy]-3-[2-(2-ethoxypropoxy)propoxy]propoxy]methyl]butoxy]-3-[2-[2-[4-(1,3-benzoxazol-2-yl)phenoxy]propoxy]-3-(2-ethoxypropoxy)propoxy]propan-2-yl]oxypropan-2-yl]oxypropan-2-yloxy]phenyl]-1,3-benzoxazole
CID 59702695

Frequently Asked Questions

What is the IUPAC name of bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone?
The IUPAC name of bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone (CID 70603741) is bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone.
What is the SMILES notation for bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone?
The canonical SMILES for bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone is CC(COc1ccc(-c2nc3ccccc3o2)cc1)Oc1ccc(C(=O)c2ccc(OC(C)COc3ccc(-c4nc5ccccc5o4)cc3)cc2O)c(O)c1.
What is the InChIKey of bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone?
The InChIKey is QHRODDGMGQYQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N2O9/c1-27(25-51-31-15-11-29(12-16-31)44-46-37-7-3-5-9-41(37)55-44)53-33-19-21-35(39(48)23-33)43(50)36-22-20-34(24-40(36)49)54-28(2)26-52-32-17-13-30(14-18-32)45-47-38-8-4-6-10-42(38)56-45/h3-24,27-28,48-49H,25-26H2,1-2H3.
What are the key properties of bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone?
bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone has a molecular weight of 748.79 g/mol, XLogP of 9.64, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone is sourced from PubChem (CID 70603741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).