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

C33H28ClNO5 — CID 44574018

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

3-[(E)-2-[2-chloro-4-[[3-(naphthalen-2-yloxymethyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 44574018) has the molecular formula C33H28ClNO5 and a molecular weight of 554.04 g/mol. Its IUPAC name is 3-[(E)-2-[2-chloro-4-[[3-(naphthalen-2-yloxymethyl)-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-(naphthalen-2-yloxymethyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• PubChem CID: 44574018
• Molecular Formula: C33H28ClNO5
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.17
• IUPAC Name: 3-[(E)-2-[2-chloro-4-[[3-(naphthalen-2-yloxymethyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
• SMILES: CC(C)c1onc(COc2ccc3ccccc3c2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
• InChI: InChI=1S/C33H28ClNO5/c1-21(2)32-29(31(35-40-32)20-39-27-14-12-23-7-3-4-8-25(23)17-27)19-38-28-15-13-24(30(34)18-28)11-10-22-6-5-9-26(16-22)33(36)37/h3-18,21H,19-20H2,1-2H3,(H,36,37)/b11-10+
• InChIKey: CLZDIWSEPUKLDL-ZHACJKMWSA-N
• XLogP: 8.63
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(naphthalen-2-yloxymethyl)-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-(naphthalen-2-yloxymethyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 44574018) is 3-[(E)-2-[2-chloro-4-[[3-(naphthalen-2-yloxymethyl)-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-(naphthalen-2-yloxymethyl)-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-(naphthalen-2-yloxymethyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is CC(C)c1onc(COc2ccc3ccccc3c2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1.

What is the InChIKey of 3-[(E)-2-[2-chloro-4-[[3-(naphthalen-2-yloxymethyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?

The InChIKey is CLZDIWSEPUKLDL-ZHACJKMWSA-N. The full InChI is InChI=1S/C33H28ClNO5/c1-21(2)32-29(31(35-40-32)20-39-27-14-12-23-7-3-4-8-25(23)17-27)19-38-28-15-13-24(30(34)18-28)11-10-22-6-5-9-26(16-22)33(36)37/h3-18,21H,19-20H2,1-2H3,(H,36,37)/b11-10+.

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

3-[(E)-2-[2-chloro-4-[[3-(naphthalen-2-yloxymethyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 554.04 g/mol, XLogP of 8.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[2-chloro-4-[[3-(naphthalen-2-yloxymethyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 44574018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).