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

C30H26Cl3NO4 — CID 44574200

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

3-[(E)-2-[2-chloro-4-[[3-[2-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 44574200) has the molecular formula C30H26Cl3NO4 and a molecular weight of 570.90 g/mol. Its IUPAC name is 3-[(E)-2-[2-chloro-4-[[3-[2-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[2-chloro-4-[[3-[2-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• PubChem CID: 44574200
• Molecular Formula: C30H26Cl3NO4
• Molecular Weight: 570.90 g/mol
• Exact Mass: 569.09
• IUPAC Name: 3-[(E)-2-[2-chloro-4-[[3-[2-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• SMILES: CC(C)c1onc(CCc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
• InChI: InChI=1S/C30H26Cl3NO4/c1-18(2)29-24(28(34-38-29)14-13-23-25(31)7-4-8-26(23)32)17-37-22-12-11-20(27(33)16-22)10-9-19-5-3-6-21(15-19)30(35)36/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,35,36)/b10-9+
• InChIKey: NEFNDEIUAAEYCY-MDZDMXLPSA-N
• XLogP: 8.99
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.90
LogP ≤ 5	8.99
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-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

The IUPAC name of 3-[(E)-2-[2-chloro-4-[[3-[2-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 44574200) is 3-[(E)-2-[2-chloro-4-[[3-[2-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

What is the SMILES notation for 3-[(E)-2-[2-chloro-4-[[3-[2-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

The canonical SMILES for 3-[(E)-2-[2-chloro-4-[[3-[2-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is CC(C)c1onc(CCc2c(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-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

The InChIKey is NEFNDEIUAAEYCY-MDZDMXLPSA-N. The full InChI is InChI=1S/C30H26Cl3NO4/c1-18(2)29-24(28(34-38-29)14-13-23-25(31)7-4-8-26(23)32)17-37-22-12-11-20(27(33)16-22)10-9-19-5-3-6-21(15-19)30(35)36/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,35,36)/b10-9+.

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

3-[(E)-2-[2-chloro-4-[[3-[2-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 570.90 g/mol, XLogP of 8.99, 10 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-(2,6-dichlorophenyl)ethyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 44574200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).