1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol

C33H50N2O6 — CID 46900717

IUPAC1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCOCC3)c(C)c2)cc(C)c1OCC(O)CN1CCOCC1
InChIInChI=1S/C33H50N2O6/c1-23-15-27(16-24(2)31(23)40-21-29(36)19-34-7-11-38-12-8-34)33(5,6)28-17-25(3)32(26(4)18-28)41-22-30(37)20-35-9-13-39-14-10-35/h15-18,29-30,36-37H,7-14,19-22H2,1-6H3
InChIKeyBRCPXQMZHKUAFX-UHFFFAOYSA-N
MW570.77 g/mol
LogP3.39
Rot. Bonds12

About 1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol

1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol (PubChem CID 46900717) has the molecular formula C33H50N2O6 and a molecular weight of 570.77 g/mol. Its IUPAC name is 1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol
PubChem CID46900717
Molecular FormulaC33H50N2O6
Molecular Weight570.77 g/mol
Exact Mass570.37
IUPAC Name1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCOCC3)c(C)c2)cc(C)c1OCC(O)CN1CCOCC1
InChIInChI=1S/C33H50N2O6/c1-23-15-27(16-24(2)31(23)40-21-29(36)19-34-7-11-38-12-8-34)33(5,6)28-17-25(3)32(26(4)18-28)41-22-30(37)20-35-9-13-39-14-10-35/h15-18,29-30,36-37H,7-14,19-22H2,1-6H3
InChIKeyBRCPXQMZHKUAFX-UHFFFAOYSA-N
XLogP3.39
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.77
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol (CID 46900717) is 1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol is Cc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCOCC3)c(C)c2)cc(C)c1OCC(O)CN1CCOCC1.
What is the InChIKey of 1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is BRCPXQMZHKUAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O6/c1-23-15-27(16-24(2)31(23)40-21-29(36)19-34-7-11-38-12-8-34)33(5,6)28-17-25(3)32(26(4)18-28)41-22-30(37)20-35-9-13-39-14-10-35/h15-18,29-30,36-37H,7-14,19-22H2,1-6H3.
What are the key properties of 1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol?
1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 570.77 g/mol, XLogP of 3.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 46900717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).