4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid

C27H27NO5 — CID 44384224

IUPAC4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]benzoic acid
SMILESCCCC1=C(C=CC2=C1ON=C2C3=CC=CC=C3)OCCCCOC4=CC=C(C=C4)C(=O)O
InChIInChI=1S/C27H27NO5/c1-2-8-22-24(16-15-23-25(28-33-26(22)23)19-9-4-3-5-10-19)32-18-7-6-17-31-21-13-11-20(12-14-21)27(29)30/h3-5,9-16H,2,6-8,17-18H2,1H3,(H,29,30)
InChIKeyVFUIUWFGLWYTFT-UHFFFAOYSA-N
MW445.50 g/mol
LogP6.60
Rot. Bonds11

About 4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid

4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid (PubChem CID 44384224) has the molecular formula C27H27NO5 and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid
PubChem CID44384224
Molecular FormulaC27H27NO5
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]benzoic acid
SMILESCCCC1=C(C=CC2=C1ON=C2C3=CC=CC=C3)OCCCCOC4=CC=C(C=C4)C(=O)O
InChIInChI=1S/C27H27NO5/c1-2-8-22-24(16-15-23-25(28-33-26(22)23)19-9-4-3-5-10-19)32-18-7-6-17-31-21-13-11-20(12-14-21)27(29)30/h3-5,9-16H,2,6-8,17-18H2,1H3,(H,29,30)
InChIKeyVFUIUWFGLWYTFT-UHFFFAOYSA-N
XLogP6.60
TPSA81.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity587

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid?
The IUPAC name of 4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid (CID 44384224) is 4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]benzoic acid.
What is the SMILES notation for 4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid?
The canonical SMILES for 4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid is CCCC1=C(C=CC2=C1ON=C2C3=CC=CC=C3)OCCCCOC4=CC=C(C=C4)C(=O)O.
What is the InChIKey of 4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid?
The InChIKey is VFUIUWFGLWYTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-2-8-22-24(16-15-23-25(28-33-26(22)23)19-9-4-3-5-10-19)32-18-7-6-17-31-21-13-11-20(12-14-21)27(29)30/h3-5,9-16H,2,6-8,17-18H2,1H3,(H,29,30).
What are the key properties of 4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid?
4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid has a molecular weight of 445.50 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid is sourced from PubChem (CID 44384224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).