4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid

C22H20ClN3O6 — CID 11167018

IUPAC4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid
SMILESCC(OC(=O)Nc1conc1-c1ccc(NC(=O)CCC(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C22H20ClN3O6/c1-13(16-4-2-3-5-17(16)23)32-22(30)25-18-12-31-26-21(18)14-6-8-15(9-7-14)24-19(27)10-11-20(28)29/h2-9,12-13H,10-11H2,1H3,(H,24,27)(H,25,30)(H,28,29)
InChIKeyOMOMFBJGKABUGF-UHFFFAOYSA-N
MW457.87 g/mol
LogP5.11
Rot. Bonds8

About 4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid

4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid (PubChem CID 11167018) has the molecular formula C22H20ClN3O6 and a molecular weight of 457.87 g/mol. Its IUPAC name is 4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid
PubChem CID11167018
Molecular FormulaC22H20ClN3O6
Molecular Weight457.87 g/mol
Exact Mass457.10
IUPAC Name4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid
SMILESCC(OC(=O)Nc1conc1-c1ccc(NC(=O)CCC(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C22H20ClN3O6/c1-13(16-4-2-3-5-17(16)23)32-22(30)25-18-12-31-26-21(18)14-6-8-15(9-7-14)24-19(27)10-11-20(28)29/h2-9,12-13H,10-11H2,1H3,(H,24,27)(H,25,30)(H,28,29)
InChIKeyOMOMFBJGKABUGF-UHFFFAOYSA-N
XLogP5.11
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.87
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid with MolForge

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Related Compounds

AM-966
CID 46240292
2-Chloro-6-fluorobenzyl (3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl)carbamate
CID 2804997
2-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenethylthio)acetic acid
CID 11236547
2-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)benzylthio)ethanesulfonic acid
CID 11340921
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)benzylthio)propanoic acid
CID 11374611
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)benzylsulfonyl)propanoic acid
CID 11409276
(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]carbamate
CID 25138309
(2-chlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204469
[3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204471
(2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204533
(2-chlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-(methoxymethyl)-1,2-oxazol-4-yl]carbamate
CID 25204536
5-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenyl)pentanoic acid
CID 44441093

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid (CID 11167018) is 4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid is CC(OC(=O)Nc1conc1-c1ccc(NC(=O)CCC(=O)O)cc1)c1ccccc1Cl.
What is the InChIKey of 4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid?
The InChIKey is OMOMFBJGKABUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6/c1-13(16-4-2-3-5-17(16)23)32-22(30)25-18-12-31-26-21(18)14-6-8-15(9-7-14)24-19(27)10-11-20(28)29/h2-9,12-13H,10-11H2,1H3,(H,24,27)(H,25,30)(H,28,29).
What are the key properties of 4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid?
4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid has a molecular weight of 457.87 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 11167018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).