5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid

C29H25Cl2NO4 — CID 25131698

About 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid

5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 25131698) has the molecular formula C29H25Cl2NO4 and a molecular weight of 522.43 g/mol. Its IUPAC name is 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid
• PubChem CID: 25131698
• Molecular Formula: C29H25Cl2NO4
• Molecular Weight: 522.43 g/mol
• Exact Mass: 521.12
• IUPAC Name: 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid
• SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(c2)CC(C(=O)O)C3)cc1
• InChI: InChI=1S/C29H25Cl2NO4/c1-16(2)28-23(27(32-36-28)26-24(30)4-3-5-25(26)31)15-35-22-10-8-17(9-11-22)18-6-7-19-13-21(29(33)34)14-20(19)12-18/h3-12,16,21H,13-15H2,1-2H3,(H,33,34)
• InChIKey: NECTWCGVXCXHKE-UHFFFAOYSA-N
• XLogP: 7.82
• 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	522.43
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid?

The IUPAC name of 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid (CID 25131698) is 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid.

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

The canonical SMILES for 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(c2)CC(C(=O)O)C3)cc1.

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

The InChIKey is NECTWCGVXCXHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2NO4/c1-16(2)28-23(27(32-36-28)26-24(30)4-3-5-25(26)31)15-35-22-10-8-17(9-11-22)18-6-7-19-13-21(29(33)34)14-20(19)12-18/h3-12,16,21H,13-15H2,1-2H3,(H,33,34).

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

5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 522.43 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 25131698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).