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

C31H20Cl3NO4 — CID 24776362

IUPAC3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccccc3)cc2Cl)c1
InChIInChI=1S/C31H20Cl3NO4/c32-25-10-5-11-26(33)28(25)29-24(30(39-35-29)21-7-2-1-3-8-21)18-38-23-15-14-20(27(34)17-23)13-12-19-6-4-9-22(16-19)31(36)37/h1-17H,18H2,(H,36,37)/b13-12+
InChIKeyCNZACFCLDVRZJS-OUKQBFOZSA-N
MW576.86 g/mol
LogP9.42
Rot. Bonds8

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

3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 24776362) has the molecular formula C31H20Cl3NO4 and a molecular weight of 576.86 g/mol. Its IUPAC name is 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
PubChem CID24776362
Molecular FormulaC31H20Cl3NO4
Molecular Weight576.86 g/mol
Exact Mass575.05
IUPAC Name3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccccc3)cc2Cl)c1
InChIInChI=1S/C31H20Cl3NO4/c32-25-10-5-11-26(33)28(25)29-24(30(39-35-29)21-7-2-1-3-8-21)18-38-23-15-14-20(27(34)17-23)13-12-19-6-4-9-22(16-19)31(36)37/h1-17H,18H2,(H,36,37)/b13-12+
InChIKeyCNZACFCLDVRZJS-OUKQBFOZSA-N
XLogP9.42
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 59.42
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-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 24776362) is 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is O=C(O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccccc3)cc2Cl)c1.
What is the InChIKey of 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is CNZACFCLDVRZJS-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H20Cl3NO4/c32-25-10-5-11-26(33)28(25)29-24(30(39-35-29)21-7-2-1-3-8-21)18-38-23-15-14-20(27(34)17-23)13-12-19-6-4-9-22(16-19)31(36)37/h1-17H,18H2,(H,36,37)/b13-12+.
What are the key properties of 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 576.86 g/mol, XLogP of 9.42, 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-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 24776362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).