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

C27H23Cl2NO5 — CID 150277481

IUPAC3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C27H23Cl2NO5/c1-16(2)26-21(25(30-35-26)24-22(28)7-4-8-23(24)29)15-34-19-11-9-17(10-12-19)14-33-20-6-3-5-18(13-20)27(31)32/h3-13,16H,14-15H2,1-2H3,(H,31,32)
InChIKeyGEWMZQKEIXGPNU-UHFFFAOYSA-N
MW512.39 g/mol
LogP7.63
Rot. Bonds9

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

3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoic acid (PubChem CID 150277481) has the molecular formula C27H23Cl2NO5 and a molecular weight of 512.39 g/mol. Its IUPAC name is 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoic acid
PubChem CID150277481
Molecular FormulaC27H23Cl2NO5
Molecular Weight512.39 g/mol
Exact Mass511.10
IUPAC Name3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C27H23Cl2NO5/c1-16(2)26-21(25(30-35-26)24-22(28)7-4-8-23(24)29)15-34-19-11-9-17(10-12-19)14-33-20-6-3-5-18(13-20)27(31)32/h3-13,16H,14-15H2,1-2H3,(H,31,32)
InChIKeyGEWMZQKEIXGPNU-UHFFFAOYSA-N
XLogP7.63
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]methoxy]benzoic acid?
The IUPAC name of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoic acid (CID 150277481) is 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]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]methoxy]benzoic acid?
The canonical SMILES for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2cccc(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]methoxy]benzoic acid?
The InChIKey is GEWMZQKEIXGPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2NO5/c1-16(2)26-21(25(30-35-26)24-22(28)7-4-8-23(24)29)15-34-19-11-9-17(10-12-19)14-33-20-6-3-5-18(13-20)27(31)32/h3-13,16H,14-15H2,1-2H3,(H,31,32).
What are the key properties of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoic acid?
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzoic acid has a molecular weight of 512.39 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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]methoxy]benzoic acid is sourced from PubChem (CID 150277481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).