3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid

C36H33ClN2O5 — CID 70691718

IUPAC3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
SMILESCc1cccc(C)c1-c1noc(C(C)C)c1COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C36H33ClN2O5/c1-22(2)34-30(33(38-44-34)32-23(3)10-8-11-24(32)4)21-43-28-16-17-29(31(37)19-28)35(40)39(20-25-12-6-5-7-13-25)27-15-9-14-26(18-27)36(41)42/h5-19,22H,20-21H2,1-4H3,(H,41,42)
InChIKeyVLMYZWRNHUTQEF-UHFFFAOYSA-N
MW609.12 g/mol
LogP8.86
Rot. Bonds10

About 3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid

3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid (PubChem CID 70691718) has the molecular formula C36H33ClN2O5 and a molecular weight of 609.12 g/mol. Its IUPAC name is 3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
PubChem CID70691718
Molecular FormulaC36H33ClN2O5
Molecular Weight609.12 g/mol
Exact Mass608.21
IUPAC Name3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
SMILESCc1cccc(C)c1-c1noc(C(C)C)c1COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C36H33ClN2O5/c1-22(2)34-30(33(38-44-34)32-23(3)10-8-11-24(32)4)21-43-28-16-17-29(31(37)19-28)35(40)39(20-25-12-6-5-7-13-25)27-15-9-14-26(18-27)36(41)42/h5-19,22H,20-21H2,1-4H3,(H,41,42)
InChIKeyVLMYZWRNHUTQEF-UHFFFAOYSA-N
XLogP8.86
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.12
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
CID 10256324
3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid
CID 70683808
3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 10554022
3-[(Z)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 93473773
2,4-dibenzyl-3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzamide
CID 69414973
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
CID 58755323
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenol
CID 69209967
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid
CID 58088361
3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid
CID 25167370
3-[(E)-2-[2-chloro-4-[[3-[(2,6-dimethylphenoxy)methyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 44574366
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinoline-2-carboxylic acid
CID 53322705
1-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methyl]indole-6-carboxylic acid
CID 56673082

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid (CID 70691718) is 3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid is Cc1cccc(C)c1-c1noc(C(C)C)c1COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid?
The InChIKey is VLMYZWRNHUTQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN2O5/c1-22(2)34-30(33(38-44-34)32-23(3)10-8-11-24(32)4)21-43-28-16-17-29(31(37)19-28)35(40)39(20-25-12-6-5-7-13-25)27-15-9-14-26(18-27)36(41)42/h5-19,22H,20-21H2,1-4H3,(H,41,42).
What are the key properties of 3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid?
3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid has a molecular weight of 609.12 g/mol, XLogP of 8.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 70691718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).