2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol

C33H37NO5 — CID 164625347

IUPAC2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNC(CO)CO)c(OC)c4)c3C)c2C)ccc1CO
InChIInChI=1S/C33H37NO5/c1-21-28(23-11-13-25(32(15-23)38-3)17-34-27(19-36)20-37)7-5-9-30(21)31-10-6-8-29(22(31)2)24-12-14-26(18-35)33(16-24)39-4/h5-16,27,34-37H,17-20H2,1-4H3
InChIKeyBCNBCZGOLVHKLK-UHFFFAOYSA-N
MW527.66 g/mol
LogP5.26
Rot. Bonds11

About 2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol

2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol (PubChem CID 164625347) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
PubChem CID164625347
Molecular FormulaC33H37NO5
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Name2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNC(CO)CO)c(OC)c4)c3C)c2C)ccc1CO
InChIInChI=1S/C33H37NO5/c1-21-28(23-11-13-25(32(15-23)38-3)17-34-27(19-36)20-37)7-5-9-30(21)31-10-6-8-29(22(31)2)24-12-14-26(18-35)33(16-24)39-4/h5-16,27,34-37H,17-20H2,1-4H3
InChIKeyBCNBCZGOLVHKLK-UHFFFAOYSA-N
XLogP5.26
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-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

2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
CID 164626699
2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
CID 164620446
2-[4-(hydroxymethyl)-3-methoxyphenyl]benzonitrile
CID 67529038
(2R)-2-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 40726834
2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol
CID 139572718
4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol
CID 155463994
(2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol
CID 7061563
2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 175174509
[2-methoxy-4-(6-methyl-3-pyridinyl)phenyl]methanol
CID 172651536
[2-methoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol
CID 172652316
[2-(difluoromethoxy)-4-(2-methylphenyl)phenyl]methanol
CID 171382943
(2R)-3-hydroxy-2-[[4-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid
CID 162645242

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol?
The IUPAC name of 2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol (CID 164625347) is 2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol?
The canonical SMILES for 2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol is COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC(CO)CO)c(OC)c4)c3C)c2C)ccc1CO.
What is the InChIKey of 2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol?
The InChIKey is BCNBCZGOLVHKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO5/c1-21-28(23-11-13-25(32(15-23)38-3)17-34-27(19-36)20-37)7-5-9-30(21)31-10-6-8-29(22(31)2)24-12-14-26(18-35)33(16-24)39-4/h5-16,27,34-37H,17-20H2,1-4H3.
What are the key properties of 2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol?
2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol has a molecular weight of 527.66 g/mol, XLogP of 5.26, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol is sourced from PubChem (CID 164625347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).