3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid

C28H20ClF4NO4 — CID 10840310

IUPAC3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCCc1onc(-c2c(F)cccc2C(F)(F)F)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C28H20ClF4NO4/c1-2-24-20(26(34-38-24)25-21(28(31,32)33)7-4-8-23(25)30)15-37-19-12-11-17(22(29)14-19)10-9-16-5-3-6-18(13-16)27(35)36/h3-14H,2,15H2,1H3,(H,35,36)/b10-9+
InChIKeyKBVJOBXKVIKCKQ-MDZDMXLPSA-N
MW545.92 g/mol
LogP8.16
Rot. Bonds8

About 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid

3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 10840310) has the molecular formula C28H20ClF4NO4 and a molecular weight of 545.92 g/mol. Its IUPAC name is 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
PubChem CID10840310
Molecular FormulaC28H20ClF4NO4
Molecular Weight545.92 g/mol
Exact Mass545.10
IUPAC Name3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCCc1onc(-c2c(F)cccc2C(F)(F)F)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C28H20ClF4NO4/c1-2-24-20(26(34-38-24)25-21(28(31,32)33)7-4-8-23(25)30)15-37-19-12-11-17(22(29)14-19)10-9-16-5-3-6-18(13-16)27(35)36/h3-14H,2,15H2,1H3,(H,35,36)/b10-9+
InChIKeyKBVJOBXKVIKCKQ-MDZDMXLPSA-N
XLogP8.16
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.92
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 10840310) is 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is CCc1onc(-c2c(F)cccc2C(F)(F)F)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is KBVJOBXKVIKCKQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H20ClF4NO4/c1-2-24-20(26(34-38-24)25-21(28(31,32)33)7-4-8-23(25)30)15-37-19-12-11-17(22(29)14-19)10-9-16-5-3-6-18(13-16)27(35)36/h3-14H,2,15H2,1H3,(H,35,36)/b10-9+.
What are the key properties of 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 545.92 g/mol, XLogP of 8.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 10840310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).