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

C28H24Cl3NO4 — CID 68681682

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

3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 68681682) has the molecular formula C28H24Cl3NO4 and a molecular weight of 544.86 g/mol. Its IUPAC name is 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• PubChem CID: 68681682
• Molecular Formula: C28H24Cl3NO4
• Molecular Weight: 544.86 g/mol
• Exact Mass: 543.08
• IUPAC Name: 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• SMILES: CC(C)C1ON=C(c2c(Cl)cccc2Cl)C1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
• InChI: InChI=1S/C28H24Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16,21,27H,15H2,1-2H3,(H,33,34)/b10-9+
• InChIKey: ABYOCTDSSCELQN-MDZDMXLPSA-N
• XLogP: 7.97
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.86
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-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-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 68681682) is 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-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-propan-2-yl-4,5-dihydro-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-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is CC(C)C1ON=C(c2c(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)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

The InChIKey is ABYOCTDSSCELQN-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H24Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16,21,27H,15H2,1-2H3,(H,33,34)/b10-9+.

What are the key properties of 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 544.86 g/mol, XLogP of 7.97, 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-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 68681682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).