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

C34H38F2N2O3 — CID 155426176

IUPAC2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CN(C)C)c(OC)c4)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C34H38F2N2O3/c1-21-25(23-15-31(35)29(19-37-13-14-39)33(17-23)40-5)9-7-11-27(21)28-12-8-10-26(22(28)2)24-16-32(36)30(20-38(3)4)34(18-24)41-6/h7-12,15-18,37,39H,13-14,19-20H2,1-6H3
InChIKeyBZTRCWAIONXOPM-UHFFFAOYSA-N
MW560.69 g/mol
LogP6.74
Rot. Bonds11

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

2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol (PubChem CID 155426176) has the molecular formula C34H38F2N2O3 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol
PubChem CID155426176
Molecular FormulaC34H38F2N2O3
Molecular Weight560.69 g/mol
Exact Mass560.29
IUPAC Name2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CN(C)C)c(OC)c4)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C34H38F2N2O3/c1-21-25(23-15-31(35)29(19-37-13-14-39)33(17-23)40-5)9-7-11-27(21)28-12-8-10-26(22(28)2)24-16-32(36)30(20-38(3)4)34(18-24)41-6/h7-12,15-18,37,39H,13-14,19-20H2,1-6H3
InChIKeyBZTRCWAIONXOPM-UHFFFAOYSA-N
XLogP6.74
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol (CID 155426176) is 2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol is COc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CN(C)C)c(OC)c4)c3C)c2C)cc(F)c1CNCCO.
What is the InChIKey of 2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol?
The InChIKey is BZTRCWAIONXOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N2O3/c1-21-25(23-15-31(35)29(19-37-13-14-39)33(17-23)40-5)9-7-11-27(21)28-12-8-10-26(22(28)2)24-16-32(36)30(20-38(3)4)34(18-24)41-6/h7-12,15-18,37,39H,13-14,19-20H2,1-6H3.
What are the key properties of 2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol?
2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol has a molecular weight of 560.69 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]ethanol is sourced from PubChem (CID 155426176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).