N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate

C33H36FN3O7 — CID 162100562

IUPACN-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate
SMILESCC(=O)[O-].CCNC(=O)c1noc(-c2cc(CCc3cccc(F)c3)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1
InChIInChI=1S/C31H32FN3O5.C2H4O2/c1-2-33-31(38)29-28(22-9-7-21(8-10-22)19-35-12-14-39-15-13-35)30(40-34-29)25-17-23(26(36)18-27(25)37)11-6-20-4-3-5-24(32)16-20;1-2(3)4/h3-5,7-10,16-18,36-37H,2,6,11-15,19H2,1H3,(H,33,38);1H3,(H,3,4)
InChIKeyJXVALOZYUKRPAX-UHFFFAOYSA-N
MW605.66 g/mol
LogP2.27
Rot. Bonds9

About N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate

N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate (PubChem CID 162100562) has the molecular formula C33H36FN3O7 and a molecular weight of 605.66 g/mol. Its IUPAC name is N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate.

Molecular Properties

Compound NameN-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate
PubChem CID162100562
Molecular FormulaC33H36FN3O7
Molecular Weight605.66 g/mol
Exact Mass605.25
IUPAC NameN-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate
SMILESCC(=O)[O-].CCNC(=O)c1noc(-c2cc(CCc3cccc(F)c3)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1
InChIInChI=1S/C31H32FN3O5.C2H4O2/c1-2-33-31(38)29-28(22-9-7-21(8-10-22)19-35-12-14-39-15-13-35)30(40-34-29)25-17-23(26(36)18-27(25)37)11-6-20-4-3-5-24(32)16-20;1-2(3)4/h3-5,7-10,16-18,36-37H,2,6,11-15,19H2,1H3,(H,33,38);1H3,(H,3,4)
InChIKeyJXVALOZYUKRPAX-UHFFFAOYSA-N
XLogP2.27
TPSA149.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.66
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 135823107
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749939
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135469123
4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
CID 135539099
N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 24773534
N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide
CID 142932057
N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 175314254
5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 136624722
3-fluoro-N-[4-(morpholin-4-ium-4-ylmethyl)phenyl]benzamide
CID 6949966
5-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-(4-formylphenyl)-1,2-oxazole-3-carboxamide;5-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 157463878
4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate
CID 6955817
4-bromo-N-ethyl-5-[4-methyl-5-(2-phenylethyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxamide;5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;1,4-dioxane;N-ethyl-5-[4-methyl-5-[(E)-2-phenylethenyl]-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxamide;N-ethyl-5-[4-methyl-5-(2-phenylethyl)-2-phenylmethoxyphenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;N-ethyl-5-[4-methyl-5-(2-phenylethyl)-2-phenylmethoxyphenyl]-1,2-oxazole-3-carboxamide;methane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride
CID 158060458

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate?
The IUPAC name of N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate (CID 162100562) is N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate.
What is the SMILES notation for N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate?
The canonical SMILES for N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate is CC(=O)[O-].CCNC(=O)c1noc(-c2cc(CCc3cccc(F)c3)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1.
What is the InChIKey of N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate?
The InChIKey is JXVALOZYUKRPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O5.C2H4O2/c1-2-33-31(38)29-28(22-9-7-21(8-10-22)19-35-12-14-39-15-13-35)30(40-34-29)25-17-23(26(36)18-27(25)37)11-6-20-4-3-5-24(32)16-20;1-2(3)4/h3-5,7-10,16-18,36-37H,2,6,11-15,19H2,1H3,(H,33,38);1H3,(H,3,4).
What are the key properties of N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate?
N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate has a molecular weight of 605.66 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide acetate is sourced from PubChem (CID 162100562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).