2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol

C34H38F2N2O4 — CID 155426352

IUPAC2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CNCCO)c(OC)c4)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C34H38F2N2O4/c1-21-25(23-15-31(35)29(19-37-11-13-39)33(17-23)41-3)7-5-9-27(21)28-10-6-8-26(22(28)2)24-16-32(36)30(20-38-12-14-40)34(18-24)42-4/h5-10,15-18,37-40H,11-14,19-20H2,1-4H3
InChIKeyVDOQYGIWSNVOKC-UHFFFAOYSA-N
MW576.68 g/mol
LogP5.76
Rot. Bonds13

About 2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol

2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol (PubChem CID 155426352) has the molecular formula C34H38F2N2O4 and a molecular weight of 576.68 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol
PubChem CID155426352
Molecular FormulaC34H38F2N2O4
Molecular Weight576.68 g/mol
Exact Mass576.28
IUPAC Name2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CNCCO)c(OC)c4)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C34H38F2N2O4/c1-21-25(23-15-31(35)29(19-37-11-13-39)33(17-23)41-3)7-5-9-27(21)28-10-6-8-26(22(28)2)24-16-32(36)30(20-38-12-14-40)34(18-24)42-4/h5-10,15-18,37-40H,11-14,19-20H2,1-4H3
InChIKeyVDOQYGIWSNVOKC-UHFFFAOYSA-N
XLogP5.76
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol?
The IUPAC name of 2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol (CID 155426352) is 2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol?
The canonical SMILES for 2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol is COc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CNCCO)c(OC)c4)c3C)c2C)cc(F)c1CNCCO.
What is the InChIKey of 2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol?
The InChIKey is VDOQYGIWSNVOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N2O4/c1-21-25(23-15-31(35)29(19-37-11-13-39)33(17-23)41-3)7-5-9-27(21)28-10-6-8-26(22(28)2)24-16-32(36)30(20-38-12-14-40)34(18-24)42-4/h5-10,15-18,37-40H,11-14,19-20H2,1-4H3.
What are the key properties of 2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol?
2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol has a molecular weight of 576.68 g/mol, XLogP of 5.76, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanol is sourced from PubChem (CID 155426352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).