3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid

C28H23Cl2NO4 — CID 10649304

IUPAC3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid
SMILESCc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C)cc(C)c1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C28H23Cl2NO4/c1-16-12-21(13-17(2)22(16)11-10-19-6-4-7-20(14-19)28(32)33)34-15-23-18(3)35-31-27(23)26-24(29)8-5-9-25(26)30/h4-14H,15H2,1-3H3,(H,32,33)/b11-10+
InChIKeyODSSNBPRHXSYQI-ZHACJKMWSA-N
MW508.40 g/mol
LogP8.02
Rot. Bonds7

About 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid

3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid (PubChem CID 10649304) has the molecular formula C28H23Cl2NO4 and a molecular weight of 508.40 g/mol. Its IUPAC name is 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid
PubChem CID10649304
Molecular FormulaC28H23Cl2NO4
Molecular Weight508.40 g/mol
Exact Mass507.10
IUPAC Name3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid
SMILESCc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C)cc(C)c1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C28H23Cl2NO4/c1-16-12-21(13-17(2)22(16)11-10-19-6-4-7-20(14-19)28(32)33)34-15-23-18(3)35-31-27(23)26-24(29)8-5-9-25(26)30/h4-14H,15H2,1-3H3,(H,32,33)/b11-10+
InChIKeyODSSNBPRHXSYQI-ZHACJKMWSA-N
XLogP8.02
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 58.02
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-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid (CID 10649304) is 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid is Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C)cc(C)c1/C=C/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid?
The InChIKey is ODSSNBPRHXSYQI-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H23Cl2NO4/c1-16-12-21(13-17(2)22(16)11-10-19-6-4-7-20(14-19)28(32)33)34-15-23-18(3)35-31-27(23)26-24(29)8-5-9-25(26)30/h4-14H,15H2,1-3H3,(H,32,33)/b11-10+.
What are the key properties of 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid?
3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid has a molecular weight of 508.40 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]ethenyl]benzoic acid is sourced from PubChem (CID 10649304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).