2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid

C29H26Cl3NO8 — CID 169323813

About 2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid

2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 169323813) has the molecular formula C29H26Cl3NO8 and a molecular weight of 622.89 g/mol. Its IUPAC name is 2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid
• PubChem CID: 169323813
• Molecular Formula: C29H26Cl3NO8
• Molecular Weight: 622.89 g/mol
• Exact Mass: 621.07
• IUPAC Name: 2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid
• SMILES: O=C(O)CCc1ccc(OCCCOCCCOc2c(Cl)cc(-c3nc4ccc(C(=O)O)cc4o3)cc2Cl)c(Cl)c1
• InChI: InChI=1S/C29H26Cl3NO8/c30-20-13-17(4-8-26(34)35)3-7-24(20)39-11-1-9-38-10-2-12-40-27-21(31)14-19(15-22(27)32)28-33-23-6-5-18(29(36)37)16-25(23)41-28/h3,5-7,13-16H,1-2,4,8-12H2,(H,34,35)(H,36,37)
• InChIKey: IZBGOKMNBQDYHC-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.89
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid?

The IUPAC name of 2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid (CID 169323813) is 2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid.

What is the SMILES notation for 2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid?

The canonical SMILES for 2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid is O=C(O)CCc1ccc(OCCCOCCCOc2c(Cl)cc(-c3nc4ccc(C(=O)O)cc4o3)cc2Cl)c(Cl)c1.

What is the InChIKey of 2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid?

The InChIKey is IZBGOKMNBQDYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl3NO8/c30-20-13-17(4-8-26(34)35)3-7-24(20)39-11-1-9-38-10-2-12-40-27-21(31)14-19(15-22(27)32)28-33-23-6-5-18(29(36)37)16-25(23)41-28/h3,5-7,13-16H,1-2,4,8-12H2,(H,34,35)(H,36,37).

What are the key properties of 2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid?

2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 622.89 g/mol, XLogP of 7.43, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-[4-(2-carboxyethyl)-2-chlorophenoxy]propoxy]propoxy]-3,5-dichlorophenyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 169323813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).