1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol

C46H64N2O8 — CID 59227636

IUPAC1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)CNC(C)COCC(C)N)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H64N2O8/c1-8-38(49)28-53-41-17-9-34(10-18-41)45(4,5)36-13-21-43(22-14-36)55-30-40(51)31-56-44-23-15-37(16-24-44)46(6,7)35-11-19-42(20-12-35)54-29-39(50)25-48-33(3)27-52-26-32(2)47/h9-24,32-33,38-40,48-51H,8,25-31,47H2,1-7H3
InChIKeyDGNQGEYYXYIXPT-UHFFFAOYSA-N
MW773.02 g/mol
LogP6.39
Rot. Bonds24

About 1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol

1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol (PubChem CID 59227636) has the molecular formula C46H64N2O8 and a molecular weight of 773.02 g/mol. Its IUPAC name is 1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol
PubChem CID59227636
Molecular FormulaC46H64N2O8
Molecular Weight773.02 g/mol
Exact Mass772.47
IUPAC Name1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)CNC(C)COCC(C)N)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H64N2O8/c1-8-38(49)28-53-41-17-9-34(10-18-41)45(4,5)36-13-21-43(22-14-36)55-30-40(51)31-56-44-23-15-37(16-24-44)46(6,7)35-11-19-42(20-12-35)54-29-39(50)25-48-33(3)27-52-26-32(2)47/h9-24,32-33,38-40,48-51H,8,25-31,47H2,1-7H3
InChIKeyDGNQGEYYXYIXPT-UHFFFAOYSA-N
XLogP6.39
TPSA144.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.02
LogP ≤ 56.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol?
The IUPAC name of 1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol (CID 59227636) is 1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol?
The canonical SMILES for 1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol is CCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)CNC(C)COCC(C)N)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol?
The InChIKey is DGNQGEYYXYIXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2O8/c1-8-38(49)28-53-41-17-9-34(10-18-41)45(4,5)36-13-21-43(22-14-36)55-30-40(51)31-56-44-23-15-37(16-24-44)46(6,7)35-11-19-42(20-12-35)54-29-39(50)25-48-33(3)27-52-26-32(2)47/h9-24,32-33,38-40,48-51H,8,25-31,47H2,1-7H3.
What are the key properties of 1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol?
1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol has a molecular weight of 773.02 g/mol, XLogP of 6.39, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 59227636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).