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

C28H24Cl3NO4 — CID 87534564

IUPAC3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCC(C)C1ON(Cl)C(c2c(Cl)cccc2Cl)=C1COc1ccc(C=Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C28H24Cl3NO4/c1-17(2)27-22(26(32(31)36-27)25-23(29)7-4-8-24(25)30)16-35-21-13-11-18(12-14-21)9-10-19-5-3-6-20(15-19)28(33)34/h3-15,17,27H,16H2,1-2H3,(H,33,34)
InChIKeyFIILHOUWFXFKGO-UHFFFAOYSA-N
MW544.86 g/mol
LogP8.08
Rot. Bonds8

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

3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 87534564) has the molecular formula C28H24Cl3NO4 and a molecular weight of 544.86 g/mol. Its IUPAC name is 3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
PubChem CID87534564
Molecular FormulaC28H24Cl3NO4
Molecular Weight544.86 g/mol
Exact Mass543.08
IUPAC Name3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCC(C)C1ON(Cl)C(c2c(Cl)cccc2Cl)=C1COc1ccc(C=Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C28H24Cl3NO4/c1-17(2)27-22(26(32(31)36-27)25-23(29)7-4-8-24(25)30)16-35-21-13-11-18(12-14-21)9-10-19-5-3-6-20(15-19)28(33)34/h3-15,17,27H,16H2,1-2H3,(H,33,34)
InChIKeyFIILHOUWFXFKGO-UHFFFAOYSA-N
XLogP8.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 87534564) is 3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is CC(C)C1ON(Cl)C(c2c(Cl)cccc2Cl)=C1COc1ccc(C=Cc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is FIILHOUWFXFKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl3NO4/c1-17(2)27-22(26(32(31)36-27)25-23(29)7-4-8-24(25)30)16-35-21-13-11-18(12-14-21)9-10-19-5-3-6-20(15-19)28(33)34/h3-15,17,27H,16H2,1-2H3,(H,33,34).
What are the key properties of 3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 544.86 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-chloro-3-(2,6-dichlorophenyl)-5-propan-2-yl-5H-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 87534564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).