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

C28H22Cl3NO4 — CID 10578428

IUPAC3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCCc1onc(Cc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C28H22Cl3NO4/c1-2-27-22(26(32-36-27)15-21-23(29)7-4-8-24(21)30)16-35-20-12-11-18(25(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14H,2,15-16H2,1H3,(H,33,34)/b10-9+
InChIKeyMHRNQXJHAKWZFP-MDZDMXLPSA-N
MW542.85 g/mol
LogP8.24
Rot. Bonds9

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

3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 10578428) has the molecular formula C28H22Cl3NO4 and a molecular weight of 542.85 g/mol. Its IUPAC name is 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
PubChem CID10578428
Molecular FormulaC28H22Cl3NO4
Molecular Weight542.85 g/mol
Exact Mass541.06
IUPAC Name3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCCc1onc(Cc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C28H22Cl3NO4/c1-2-27-22(26(32-36-27)15-21-23(29)7-4-8-24(21)30)16-35-20-12-11-18(25(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14H,2,15-16H2,1H3,(H,33,34)/b10-9+
InChIKeyMHRNQXJHAKWZFP-MDZDMXLPSA-N
XLogP8.24
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 58.24
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)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 10578428) is 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)methyl]-5-ethyl-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)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is CCc1onc(Cc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is MHRNQXJHAKWZFP-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H22Cl3NO4/c1-2-27-22(26(32-36-27)15-21-23(29)7-4-8-24(21)30)16-35-20-12-11-18(25(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14H,2,15-16H2,1H3,(H,33,34)/b10-9+.
What are the key properties of 3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
3-[(E)-2-[2-chloro-4-[[3-[(2,6-dichlorophenyl)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 542.85 g/mol, XLogP of 8.24, 9 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)methyl]-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 10578428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).