2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid

C24H29ClN2O4 — CID 18701963

About 2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid

2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid (PubChem CID 18701963) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid
• PubChem CID: 18701963
• Molecular Formula: C24H29ClN2O4
• Molecular Weight: 444.96 g/mol
• Exact Mass: 444.18
• IUPAC Name: 2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid
• SMILES: CCCc1cc(NCCCOc2ccc3c(Cl)noc3c2CCC)ccc1CC(=O)O
• InChI: InChI=1S/C24H29ClN2O4/c1-3-6-16-14-18(9-8-17(16)15-22(28)29)26-12-5-13-30-21-11-10-20-23(19(21)7-4-2)31-27-24(20)25/h8-11,14,26H,3-7,12-13,15H2,1-2H3,(H,28,29)
• InChIKey: HYXNAWLRWWHLFB-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.96
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid?

The IUPAC name of 2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid (CID 18701963) is 2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid.

What is the SMILES notation for 2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid?

The canonical SMILES for 2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid is CCCc1cc(NCCCOc2ccc3c(Cl)noc3c2CCC)ccc1CC(=O)O.

What is the InChIKey of 2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid?

The InChIKey is HYXNAWLRWWHLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-3-6-16-14-18(9-8-17(16)15-22(28)29)26-12-5-13-30-21-11-10-20-23(19(21)7-4-2)31-27-24(20)25/h8-11,14,26H,3-7,12-13,15H2,1-2H3,(H,28,29).

What are the key properties of 2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid?

2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid has a molecular weight of 444.96 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid is sourced from PubChem (CID 18701963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).