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

C28H23Cl3N2O5 — CID 24757274

IUPAC3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)N(C)c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C28H23Cl3N2O5/c1-15(2)26-20(25(32-38-26)24-21(29)8-5-9-22(24)30)14-37-18-10-11-19(23(31)13-18)27(34)33(3)17-7-4-6-16(12-17)28(35)36/h4-13,15H,14H2,1-3H3,(H,35,36)
InChIKeyOQAKDJLSFYPIPF-UHFFFAOYSA-N
MW573.86 g/mol
LogP7.98
Rot. Bonds8

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

3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid (PubChem CID 24757274) has the molecular formula C28H23Cl3N2O5 and a molecular weight of 573.86 g/mol. Its IUPAC name is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid
PubChem CID24757274
Molecular FormulaC28H23Cl3N2O5
Molecular Weight573.86 g/mol
Exact Mass572.07
IUPAC Name3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)N(C)c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C28H23Cl3N2O5/c1-15(2)26-20(25(32-38-26)24-21(29)8-5-9-22(24)30)14-37-18-10-11-19(23(31)13-18)27(34)33(3)17-7-4-6-16(12-17)28(35)36/h4-13,15H,14H2,1-3H3,(H,35,36)
InChIKeyOQAKDJLSFYPIPF-UHFFFAOYSA-N
XLogP7.98
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.86
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid (CID 24757274) is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)N(C)c2cccc(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid?
The InChIKey is OQAKDJLSFYPIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N2O5/c1-15(2)26-20(25(32-38-26)24-21(29)8-5-9-22(24)30)14-37-18-10-11-19(23(31)13-18)27(34)33(3)17-7-4-6-16(12-17)28(35)36/h4-13,15H,14H2,1-3H3,(H,35,36).
What are the key properties of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid?
3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid has a molecular weight of 573.86 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-methylamino]benzoic acid is sourced from PubChem (CID 24757274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).