2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one

C26H35NO6 — CID 69039591

IUPAC2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
SMILESCN(CCO)CCOC(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C26H35NO6/c1-25(2,31)23(29)20-10-6-18(7-11-20)22(33-17-15-27(5)14-16-28)19-8-12-21(13-9-19)24(30)26(3,4)32/h6-13,22,28,31-32H,14-17H2,1-5H3
InChIKeyPSOXFKDYRBCOAJ-UHFFFAOYSA-N
MW457.57 g/mol
LogP2.62
Rot. Bonds12

About 2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one

2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one (PubChem CID 69039591) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
PubChem CID69039591
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
SMILESCN(CCO)CCOC(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C26H35NO6/c1-25(2,31)23(29)20-10-6-18(7-11-20)22(33-17-15-27(5)14-16-28)19-8-12-21(13-9-19)24(30)26(3,4)32/h6-13,22,28,31-32H,14-17H2,1-5H3
InChIKeyPSOXFKDYRBCOAJ-UHFFFAOYSA-N
XLogP2.62
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69038874
1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87667241
1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69040394
1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87666836
1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 87667312
1-[4-[[ethyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69034883
1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87667975
1-[4-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69039598
2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol
CID 158709757
1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 143790925
bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate
CID 140510984
1-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69093819

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one?
The IUPAC name of 2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one (CID 69039591) is 2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one is CN(CCO)CCOC(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one?
The InChIKey is PSOXFKDYRBCOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-25(2,31)23(29)20-10-6-18(7-11-20)22(33-17-15-27(5)14-16-28)19-8-12-21(13-9-19)24(30)26(3,4)32/h6-13,22,28,31-32H,14-17H2,1-5H3.
What are the key properties of 2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one?
2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one has a molecular weight of 457.57 g/mol, XLogP of 2.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 69039591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).