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

C26H21Cl2NO4 — CID 150824883

IUPAC3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C26H21Cl2NO4/c1-15(2)25-20(24(29-33-25)23-21(27)7-4-8-22(23)28)14-32-19-11-9-16(10-12-19)17-5-3-6-18(13-17)26(30)31/h3-13,15H,14H2,1-2H3,(H,30,31)
InChIKeyKKSDGBPWVCMNGH-UHFFFAOYSA-N
MW482.36 g/mol
LogP7.72
Rot. Bonds7

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

3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid (PubChem CID 150824883) has the molecular formula C26H21Cl2NO4 and a molecular weight of 482.36 g/mol. Its IUPAC name is 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid
PubChem CID150824883
Molecular FormulaC26H21Cl2NO4
Molecular Weight482.36 g/mol
Exact Mass481.08
IUPAC Name3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C26H21Cl2NO4/c1-15(2)25-20(24(29-33-25)23-21(27)7-4-8-22(23)28)14-32-19-11-9-16(10-12-19)17-5-3-6-18(13-17)26(30)31/h3-13,15H,14H2,1-2H3,(H,30,31)
InChIKeyKKSDGBPWVCMNGH-UHFFFAOYSA-N
XLogP7.72
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid (CID 150824883) is 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid?
The InChIKey is KKSDGBPWVCMNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2NO4/c1-15(2)25-20(24(29-33-25)23-21(27)7-4-8-22(23)28)14-32-19-11-9-16(10-12-19)17-5-3-6-18(13-17)26(30)31/h3-13,15H,14H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid?
3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid has a molecular weight of 482.36 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 150824883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).