2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol

C27H33FN2O4 — CID 54754906

IUPAC2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(C(c2ccc(F)cc2)c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C27H33FN2O4/c28-24-7-1-21(2-8-24)27(22-3-9-25(10-4-22)29(13-17-31)14-18-32)23-5-11-26(12-6-23)30(15-19-33)16-20-34/h1-12,27,31-34H,13-20H2
InChIKeyHFFMIYPAGDAKFF-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.59
Rot. Bonds13

About 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 54754906) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID54754906
Molecular FormulaC27H33FN2O4
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(C(c2ccc(F)cc2)c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C27H33FN2O4/c28-24-7-1-21(2-8-24)27(22-3-9-25(10-4-22)29(13-17-31)14-18-32)23-5-11-26(12-6-23)30(15-19-33)16-20-34/h1-12,27,31-34H,13-20H2
InChIKeyHFFMIYPAGDAKFF-UHFFFAOYSA-N
XLogP2.59
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 54754906) is 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol is OCCN(CCO)c1ccc(C(c2ccc(F)cc2)c2ccc(N(CCO)CCO)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is HFFMIYPAGDAKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O4/c28-24-7-1-21(2-8-24)27(22-3-9-25(10-4-22)29(13-17-31)14-18-32)23-5-11-26(12-6-23)30(15-19-33)16-20-34/h1-12,27,31-34H,13-20H2.
What are the key properties of 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 468.57 g/mol, XLogP of 2.59, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 54754906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).