2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid

C28H29NO5 — CID 10004390

About 2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid

2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid (PubChem CID 10004390) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
• PubChem CID: 10004390
• Molecular Formula: C28H29NO5
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.20
• IUPAC Name: 2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
• SMILES: CCCc1c(OCCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
• InChI: InChI=1S/C28H29NO5/c1-2-8-23-25(16-15-24-27(29-34-28(23)24)21-9-4-3-5-10-21)33-18-7-6-17-32-22-13-11-20(12-14-22)19-26(30)31/h3-5,9-16H,2,6-8,17-19H2,1H3,(H,30,31)
• InChIKey: YBCRBLDQMPYCRV-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
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-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid?

The IUPAC name of 2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid (CID 10004390) is 2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid is CCCc1c(OCCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12.

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

The InChIKey is YBCRBLDQMPYCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-2-8-23-25(16-15-24-27(29-34-28(23)24)21-9-4-3-5-10-21)33-18-7-6-17-32-22-13-11-20(12-14-22)19-26(30)31/h3-5,9-16H,2,6-8,17-19H2,1H3,(H,30,31).

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

2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid has a molecular weight of 459.54 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid is sourced from PubChem (CID 10004390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).