3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol

C28H29NO6 — CID 59739429

IUPAC3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(N(c2ccc(OCC(O)CO)cc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H29NO6/c30-16-25(32)18-34-27-11-7-22(8-12-27)29(24-6-5-20-3-1-2-4-21(20)15-24)23-9-13-28(14-10-23)35-19-26(33)17-31/h1-15,25-26,30-33H,16-19H2
InChIKeyZBJMJMCQQKCZBK-UHFFFAOYSA-N
MW475.54 g/mol
LogP3.77
Rot. Bonds11

About 3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol

3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol (PubChem CID 59739429) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol
PubChem CID59739429
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(N(c2ccc(OCC(O)CO)cc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H29NO6/c30-16-25(32)18-34-27-11-7-22(8-12-27)29(24-6-5-20-3-1-2-4-21(20)15-24)23-9-13-28(14-10-23)35-19-26(33)17-31/h1-15,25-26,30-33H,16-19H2
InChIKeyZBJMJMCQQKCZBK-UHFFFAOYSA-N
XLogP3.77
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol
CID 59739427
3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol
CID 59739341
3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol
CID 58892557
3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol
CID 58892559
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 59739338
actinium;3-phenoxypropane-1,2-diol
CID 22981458
3-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 23132622
2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile
CID 23509211
3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol
CID 59739434

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol (CID 59739429) is 3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol is OCC(O)COc1ccc(N(c2ccc(OCC(O)CO)cc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol?
The InChIKey is ZBJMJMCQQKCZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c30-16-25(32)18-34-27-11-7-22(8-12-27)29(24-6-5-20-3-1-2-4-21(20)15-24)23-9-13-28(14-10-23)35-19-26(33)17-31/h1-15,25-26,30-33H,16-19H2.
What are the key properties of 3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol?
3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol has a molecular weight of 475.54 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol is sourced from PubChem (CID 59739429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).