diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride

C29H31ClFN3O4 — CID 159875545

IUPACdiethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride
SMILESCCNC(=O)c1noc(-c2cc(-c3ccc(F)cc3)c(O)cc2O)c1-c1ccc(C[NH+](CC)CC)cc1.[Cl-]
InChIInChI=1S/C29H30FN3O4.ClH/c1-4-31-29(36)27-26(20-9-7-18(8-10-20)17-33(5-2)6-3)28(37-32-27)23-15-22(24(34)16-25(23)35)19-11-13-21(30)14-12-19;/h7-16,34-35H,4-6,17H2,1-3H3,(H,31,36);1H
InChIKeyFFVKVLVCAMBLIB-UHFFFAOYSA-N
MW540.04 g/mol
LogP1.40
Rot. Bonds9

About diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride

diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride (PubChem CID 159875545) has the molecular formula C29H31ClFN3O4 and a molecular weight of 540.04 g/mol. Its IUPAC name is diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride
PubChem CID159875545
Molecular FormulaC29H31ClFN3O4
Molecular Weight540.04 g/mol
Exact Mass539.20
IUPAC Namediethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride
SMILESCCNC(=O)c1noc(-c2cc(-c3ccc(F)cc3)c(O)cc2O)c1-c1ccc(C[NH+](CC)CC)cc1.[Cl-]
InChIInChI=1S/C29H30FN3O4.ClH/c1-4-31-29(36)27-26(20-9-7-18(8-10-20)17-33(5-2)6-3)28(37-32-27)23-15-22(24(34)16-25(23)35)19-11-13-21(30)14-12-19;/h7-16,34-35H,4-6,17H2,1-3H3,(H,31,36);1H
InChIKeyFFVKVLVCAMBLIB-UHFFFAOYSA-N
XLogP1.40
TPSA100.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide
CID 142932057
4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
CID 135539099
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 136624721
N-ethyl-5-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(pentylamino)phenyl]-1,2-oxazole-3-carboxamide
CID 142932013
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135469123
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749946
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide
CID 135858887
5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 135823107
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
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;molecular hydrogen
CID 167677624
N-ethyl-5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749950
ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate
CID 145426464

Frequently Asked Questions

What is the IUPAC name of diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride?
The IUPAC name of diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride (CID 159875545) is diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride.
What is the SMILES notation for diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride?
The canonical SMILES for diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride is CCNC(=O)c1noc(-c2cc(-c3ccc(F)cc3)c(O)cc2O)c1-c1ccc(C[NH+](CC)CC)cc1.[Cl-].
What is the InChIKey of diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride?
The InChIKey is FFVKVLVCAMBLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4.ClH/c1-4-31-29(36)27-26(20-9-7-18(8-10-20)17-33(5-2)6-3)28(37-32-27)23-15-22(24(34)16-25(23)35)19-11-13-21(30)14-12-19;/h7-16,34-35H,4-6,17H2,1-3H3,(H,31,36);1H.
What are the key properties of diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride?
diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride has a molecular weight of 540.04 g/mol, XLogP of 1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[4-[3-(ethylcarbamoyl)-5-[5-(4-fluorophenyl)-2,4-dihydroxyphenyl]-1,2-oxazol-4-yl]phenyl]methyl]azanium chloride is sourced from PubChem (CID 159875545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).