3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol

C30H31NO6 — CID 58892567

IUPAC3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(N(c2ccc(OCC(O)CO)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C30H31NO6/c32-18-27(34)20-36-29-14-10-25(11-15-29)31(26-12-16-30(17-13-26)37-21-28(35)19-33)24-8-6-23(7-9-24)22-4-2-1-3-5-22/h1-17,27-28,32-35H,18-21H2
InChIKeyWNQIYAGCEMOUTA-UHFFFAOYSA-N
MW501.58 g/mol
LogP4.29
Rot. Bonds12

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

3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol (PubChem CID 58892567) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
PubChem CID58892567
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(N(c2ccc(OCC(O)CO)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C30H31NO6/c32-18-27(34)20-36-29-14-10-25(11-15-29)31(26-12-16-30(17-13-26)37-21-28(35)19-33)24-8-6-23(7-9-24)22-4-2-1-3-5-22/h1-17,27-28,32-35H,18-21H2
InChIKeyWNQIYAGCEMOUTA-UHFFFAOYSA-N
XLogP4.29
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol
CID 59739341
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-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol
CID 59739429
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol
CID 59739427
actinium;3-phenoxypropane-1,2-diol
CID 22981458
3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 59739338
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
3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 58892575

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol (CID 58892567) is 3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol is OCC(O)COc1ccc(N(c2ccc(OCC(O)CO)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol?
The InChIKey is WNQIYAGCEMOUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c32-18-27(34)20-36-29-14-10-25(11-15-29)31(26-12-16-30(17-13-26)37-21-28(35)19-33)24-8-6-23(7-9-24)22-4-2-1-3-5-22/h1-17,27-28,32-35H,18-21H2.
What are the key properties of 3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol?
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol has a molecular weight of 501.58 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol is sourced from PubChem (CID 58892567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).