4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid

C48H77N3O17 — CID 87533477

IUPAC4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid
SMILESCCCCCCCCCCC(c1ccccc1-c1ccc(C(=O)O)cc1)n1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1
InChIInChI=1S/C48H77N3O17/c1-2-3-4-5-6-7-8-9-14-47(46-13-11-10-12-45(46)35-15-17-36(18-16-35)48(60)61)51-19-37(49-50-51)24-66-44(33-67-42(29-62-25-38(56)20-52)30-63-26-39(57)21-53)34-68-43(31-64-27-40(58)22-54)32-65-28-41(59)23-55/h10-13,15-19,38-44,47,52-59H,2-9,14,20-34H2,1H3,(H,60,61)
InChIKeyBZLGVCDGHXVYRZ-UHFFFAOYSA-N
MW968.15 g/mol
LogP1.90
Rot. Bonds42

About 4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid

4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid (PubChem CID 87533477) has the molecular formula C48H77N3O17 and a molecular weight of 968.15 g/mol. Its IUPAC name is 4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid
PubChem CID87533477
Molecular FormulaC48H77N3O17
Molecular Weight968.15 g/mol
Exact Mass967.53
IUPAC Name4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid
SMILESCCCCCCCCCCC(c1ccccc1-c1ccc(C(=O)O)cc1)n1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1
InChIInChI=1S/C48H77N3O17/c1-2-3-4-5-6-7-8-9-14-47(46-13-11-10-12-45(46)35-15-17-36(18-16-35)48(60)61)51-19-37(49-50-51)24-66-44(33-67-42(29-62-25-38(56)20-52)30-63-26-39(57)21-53)34-68-43(31-64-27-40(58)22-54)32-65-28-41(59)23-55/h10-13,15-19,38-44,47,52-59H,2-9,14,20-34H2,1H3,(H,60,61)
InChIKeyBZLGVCDGHXVYRZ-UHFFFAOYSA-N
XLogP1.90
TPSA294.46 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.15
LogP ≤ 51.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid?
The IUPAC name of 4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid (CID 87533477) is 4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid?
The canonical SMILES for 4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid is CCCCCCCCCCC(c1ccccc1-c1ccc(C(=O)O)cc1)n1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1.
What is the InChIKey of 4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid?
The InChIKey is BZLGVCDGHXVYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77N3O17/c1-2-3-4-5-6-7-8-9-14-47(46-13-11-10-12-45(46)35-15-17-36(18-16-35)48(60)61)51-19-37(49-50-51)24-66-44(33-67-42(29-62-25-38(56)20-52)30-63-26-39(57)21-53)34-68-43(31-64-27-40(58)22-54)32-65-28-41(59)23-55/h10-13,15-19,38-44,47,52-59H,2-9,14,20-34H2,1H3,(H,60,61).
What are the key properties of 4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid?
4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid has a molecular weight of 968.15 g/mol, XLogP of 1.90, 42 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid is sourced from PubChem (CID 87533477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).