3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol

C34H31NO3 — CID 59739341

IUPAC3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol
SMILESCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(OCC(O)CO)cc3)cc2)cc1
InChIInChI=1S/C34H31NO3/c1-25-7-15-30(16-8-25)35(31-17-9-27(10-18-31)26-5-3-2-4-6-26)32-19-11-28(12-20-32)29-13-21-34(22-14-29)38-24-33(37)23-36/h2-22,33,36-37H,23-24H2,1H3
InChIKeyAYKVALGRJSHLTC-UHFFFAOYSA-N
MW501.63 g/mol
LogP7.53
Rot. Bonds9

About 3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol

3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol (PubChem CID 59739341) has the molecular formula C34H31NO3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol
PubChem CID59739341
Molecular FormulaC34H31NO3
Molecular Weight501.63 g/mol
Exact Mass501.23
IUPAC Name3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol
SMILESCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(OCC(O)CO)cc3)cc2)cc1
InChIInChI=1S/C34H31NO3/c1-25-7-15-30(16-8-25)35(31-17-9-27(10-18-31)26-5-3-2-4-6-26)32-19-11-28(12-20-32)29-13-21-34(22-14-29)38-24-33(37)23-36/h2-22,33,36-37H,23-24H2,1H3
InChIKeyAYKVALGRJSHLTC-UHFFFAOYSA-N
XLogP7.53
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
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-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 23132622
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
3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol
CID 59739434
3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol
CID 59739429
3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol
CID 91516584
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile
CID 23509211
3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol
CID 59739427
actinium;3-phenoxypropane-1,2-diol
CID 22981458

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol (CID 59739341) is 3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol is Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(OCC(O)CO)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol?
The InChIKey is AYKVALGRJSHLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO3/c1-25-7-15-30(16-8-25)35(31-17-9-27(10-18-31)26-5-3-2-4-6-26)32-19-11-28(12-20-32)29-13-21-34(22-14-29)38-24-33(37)23-36/h2-22,33,36-37H,23-24H2,1H3.
What are the key properties of 3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol?
3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol has a molecular weight of 501.63 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 59739341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).