[4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol

C34H39FN2O6 — CID 160919172

IUPAC[4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol
SMILESO=C(c1ccccc1)c1ccc(F)cc1.O=C(c1ccccc1)c1ccc(N(CCO)CCO)cc1.OCCNCCO
InChIInChI=1S/C17H19NO3.C13H9FO.C4H11NO2/c19-12-10-18(11-13-20)16-8-6-15(7-9-16)17(21)14-4-2-1-3-5-14;14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;6-3-1-5-2-4-7/h1-9,19-20H,10-13H2;1-9H;5-7H,1-4H2
InChIKeySRUNFOOHPGYUHX-UHFFFAOYSA-N
MW590.69 g/mol
LogP3.33
Rot. Bonds13

About [4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol

[4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol (PubChem CID 160919172) has the molecular formula C34H39FN2O6 and a molecular weight of 590.69 g/mol. Its IUPAC name is [4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name[4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol
PubChem CID160919172
Molecular FormulaC34H39FN2O6
Molecular Weight590.69 g/mol
Exact Mass590.28
IUPAC Name[4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol
SMILESO=C(c1ccccc1)c1ccc(F)cc1.O=C(c1ccccc1)c1ccc(N(CCO)CCO)cc1.OCCNCCO
InChIInChI=1S/C17H19NO3.C13H9FO.C4H11NO2/c19-12-10-18(11-13-20)16-8-6-15(7-9-16)17(21)14-4-2-1-3-5-14;14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;6-3-1-5-2-4-7/h1-9,19-20H,10-13H2;1-9H;5-7H,1-4H2
InChIKeySRUNFOOHPGYUHX-UHFFFAOYSA-N
XLogP3.33
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)-phenylmethanone
CID 161464622
[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methanone
CID 138706407
N-[2-(4-fluorophenyl)ethyl]-2-[N-(2-hydroxyethyl)anilino]acetamide
CID 110877219
4-benzoyl-N-(4-fluorophenyl)benzamide
CID 2315903
acetic acid;2-[N-(2-hydroxyethyl)anilino]ethanol
CID 22412424
[4-[bis(2-hydroxyethyl)amino]phenyl]-[4-[bis(2-hydroxypropyl)amino]phenyl]methanone
CID 21325578
3-[bis(2-hydroxyethyl)amino]-N-phenylbenzamide
CID 54334365
2-[N-(2-hydroxyethyl)anilino]ethanol;hydrobromide
CID 21388011
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
2-(2-hydroxyethylamino)ethanol;terephthalic acid
CID 70636860
adamantane;(4-fluorophenyl)-phenylmethanone
CID 174728613
2-[4-(4-fluorobenzoyl)phenyl]-1-phenylethanone
CID 102580971

Frequently Asked Questions

What is the IUPAC name of [4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of [4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol (CID 160919172) is [4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for [4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for [4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol is O=C(c1ccccc1)c1ccc(F)cc1.O=C(c1ccccc1)c1ccc(N(CCO)CCO)cc1.OCCNCCO.
What is the InChIKey of [4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol?
The InChIKey is SRUNFOOHPGYUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.C13H9FO.C4H11NO2/c19-12-10-18(11-13-20)16-8-6-15(7-9-16)17(21)14-4-2-1-3-5-14;14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;6-3-1-5-2-4-7/h1-9,19-20H,10-13H2;1-9H;5-7H,1-4H2.
What are the key properties of [4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol?
[4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol has a molecular weight of 590.69 g/mol, XLogP of 3.33, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 160919172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).