[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

C49H44N2O8 — CID 70603913

IUPAC[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
SMILESCC(C)(COc1ccc(C(=O)c2ccc(OCC(C)(C)COc3ccc(-c4nc5ccccc5o4)cc3)cc2O)cc1)COc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C49H44N2O8/c1-48(2,29-55-36-21-15-33(16-22-36)46-50-40-9-5-7-11-43(40)58-46)28-54-35-19-13-32(14-20-35)45(53)39-26-25-38(27-42(39)52)57-31-49(3,4)30-56-37-23-17-34(18-24-37)47-51-41-10-6-8-12-44(41)59-47/h5-27,52H,28-31H2,1-4H3
InChIKeyQCTAPYXPAQVOFI-UHFFFAOYSA-N
MW788.90 g/mol
LogP11.21
Rot. Bonds16

About [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

[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 (PubChem CID 70603913) has the molecular formula C49H44N2O8 and a molecular weight of 788.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70603913
Molecular FormulaC49H44N2O8
Molecular Weight788.90 g/mol
Exact Mass788.31
IUPAC Name[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
SMILESCC(C)(COc1ccc(C(=O)c2ccc(OCC(C)(C)COc3ccc(-c4nc5ccccc5o4)cc3)cc2O)cc1)COc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C49H44N2O8/c1-48(2,29-55-36-21-15-33(16-22-36)46-50-40-9-5-7-11-43(40)58-46)28-54-35-19-13-32(14-20-35)45(53)39-26-25-38(27-42(39)52)57-31-49(3,4)30-56-37-23-17-34(18-24-37)47-51-41-10-6-8-12-44(41)59-47/h5-27,52H,28-31H2,1-4H3
InChIKeyQCTAPYXPAQVOFI-UHFFFAOYSA-N
XLogP11.21
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.90
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

bis[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]propan-2-yloxy]-2-hydroxyphenyl]methanone
CID 70603741
(2-hydroxy-4-methoxyphenyl)-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methanone
CID 68911275
4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
CID 107671276
2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 91678637
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 1109001
4-[4-(1,3-benzoxazol-2-yl)phenoxy]-N-hydroxybutanamide
CID 24772014
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 17100815
(4-tert-butylphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 151405444
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
[2-hydroxy-4-(2-methylpropoxy)phenyl]-[4-(2-methylpropoxy)phenyl]methanone
CID 141021495
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(COc1ccc(C(=O)c2ccc(OCC(C)(C)COc3ccc(-c4nc5ccccc5o4)cc3)cc2O)cc1)COc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of [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?
The InChIKey is QCTAPYXPAQVOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N2O8/c1-48(2,29-55-36-21-15-33(16-22-36)46-50-40-9-5-7-11-43(40)58-46)28-54-35-19-13-32(14-20-35)45(53)39-26-25-38(27-42(39)52)57-31-49(3,4)30-56-37-23-17-34(18-24-37)47-51-41-10-6-8-12-44(41)59-47/h5-27,52H,28-31H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 788.90 g/mol, XLogP of 11.21, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70603913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).