3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid

C29H23Cl2NO4 — CID 25167370

About 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid

3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid (PubChem CID 25167370) has the molecular formula C29H23Cl2NO4 and a molecular weight of 520.41 g/mol. Its IUPAC name is 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid
• PubChem CID: 25167370
• Molecular Formula: C29H23Cl2NO4
• Molecular Weight: 520.41 g/mol
• Exact Mass: 519.10
• IUPAC Name: 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid
• SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CC(c1cccc(C(=O)O)c1)=C2
• InChI: InChI=1S/C29H23Cl2NO4/c1-16(2)28-23(27(32-36-28)26-24(30)7-4-8-25(26)31)15-35-22-10-9-18-12-20(13-21(18)14-22)17-5-3-6-19(11-17)29(33)34/h3-12,14,16H,13,15H2,1-2H3,(H,33,34)
• InChIKey: BSROUIYEGFNTKN-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	8.15
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-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid?

The IUPAC name of 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid (CID 25167370) is 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid.

What is the SMILES notation for 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid?

The canonical SMILES for 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CC(c1cccc(C(=O)O)c1)=C2.

What is the InChIKey of 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid?

The InChIKey is BSROUIYEGFNTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2NO4/c1-16(2)28-23(27(32-36-28)26-24(30)7-4-8-25(26)31)15-35-22-10-9-18-12-20(13-21(18)14-22)17-5-3-6-19(11-17)29(33)34/h3-12,14,16H,13,15H2,1-2H3,(H,33,34).

What are the key properties of 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid?

3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid has a molecular weight of 520.41 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid is sourced from PubChem (CID 25167370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).