3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid

C28H22Cl2N2O5 — CID 25166755

IUPAC3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CN(c1cccc(C(=O)O)c1)C2=O
InChIInChI=1S/C28H22Cl2N2O5/c1-15(2)26-21(25(31-37-26)24-22(29)7-4-8-23(24)30)14-36-19-9-10-20-17(12-19)13-32(27(20)33)18-6-3-5-16(11-18)28(34)35/h3-12,15H,13-14H2,1-2H3,(H,34,35)
InChIKeyQEEYEAMTDYXYCY-UHFFFAOYSA-N
MW537.40 g/mol
LogP7.21
Rot. Bonds7

About 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid

3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid (PubChem CID 25166755) has the molecular formula C28H22Cl2N2O5 and a molecular weight of 537.40 g/mol. Its IUPAC name is 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid
PubChem CID25166755
Molecular FormulaC28H22Cl2N2O5
Molecular Weight537.40 g/mol
Exact Mass536.09
IUPAC Name3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CN(c1cccc(C(=O)O)c1)C2=O
InChIInChI=1S/C28H22Cl2N2O5/c1-15(2)26-21(25(31-37-26)24-22(29)7-4-8-23(24)30)14-36-19-9-10-20-17(12-19)13-32(27(20)33)18-6-3-5-16(11-18)28(34)35/h3-12,15H,13-14H2,1-2H3,(H,34,35)
InChIKeyQEEYEAMTDYXYCY-UHFFFAOYSA-N
XLogP7.21
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.40
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid?
The IUPAC name of 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid (CID 25166755) is 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid?
The canonical SMILES for 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CN(c1cccc(C(=O)O)c1)C2=O.
What is the InChIKey of 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid?
The InChIKey is QEEYEAMTDYXYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O5/c1-15(2)26-21(25(31-37-26)24-22(29)7-4-8-23(24)30)14-36-19-9-10-20-17(12-19)13-32(27(20)33)18-6-3-5-16(11-18)28(34)35/h3-12,15H,13-14H2,1-2H3,(H,34,35).
What are the key properties of 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid?
3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid has a molecular weight of 537.40 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]benzoic acid is sourced from PubChem (CID 25166755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).