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

C44H44N2O6 — CID 58892559

IUPAC3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(OCC(O)CO)cc4)c4ccc(OCC(O)CO)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H44N2O6/c1-31-3-11-35(12-4-31)45(36-13-5-32(2)6-14-36)37-15-7-33(8-16-37)34-9-17-38(18-10-34)46(39-19-23-43(24-20-39)51-29-41(49)27-47)40-21-25-44(26-22-40)52-30-42(50)28-48/h3-26,41-42,47-50H,27-30H2,1-2H3
InChIKeyDXERCHPFYRBJHD-UHFFFAOYSA-N
MW696.84 g/mol
LogP8.37
Rot. Bonds15

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

3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol (PubChem CID 58892559) has the molecular formula C44H44N2O6 and a molecular weight of 696.84 g/mol. Its IUPAC name is 3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol
PubChem CID58892559
Molecular FormulaC44H44N2O6
Molecular Weight696.84 g/mol
Exact Mass696.32
IUPAC Name3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(OCC(O)CO)cc4)c4ccc(OCC(O)CO)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H44N2O6/c1-31-3-11-35(12-4-31)45(36-13-5-32(2)6-14-36)37-15-7-33(8-16-37)34-9-17-38(18-10-34)46(39-19-23-43(24-20-39)51-29-41(49)27-47)40-21-25-44(26-22-40)52-30-42(50)28-48/h3-26,41-42,47-50H,27-30H2,1-2H3
InChIKeyDXERCHPFYRBJHD-UHFFFAOYSA-N
XLogP8.37
TPSA105.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol
CID 59739341
3-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 23132622
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
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-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethoxy]propane-1,2-diol
CID 59739466
3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol
CID 91516584
N-[4-[3,5-bis[4-(N-(4-ethoxyphenyl)-4-methylanilino)phenyl]phenyl]phenyl]-N-(4-ethoxyphenyl)-4-methylaniline
CID 18716616
2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile
CID 23509211
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
(2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol
CID 41474772

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol?
The IUPAC name of 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) is 3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(OCC(O)CO)cc4)c4ccc(OCC(O)CO)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol?
The InChIKey is DXERCHPFYRBJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O6/c1-31-3-11-35(12-4-31)45(36-13-5-32(2)6-14-36)37-15-7-33(8-16-37)34-9-17-38(18-10-34)46(39-19-23-43(24-20-39)51-29-41(49)27-47)40-21-25-44(26-22-40)52-30-42(50)28-48/h3-26,41-42,47-50H,27-30H2,1-2H3.
What are the key properties of 3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol?
3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol has a molecular weight of 696.84 g/mol, XLogP of 8.37, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol is sourced from PubChem (CID 58892559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).