7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole

C29H33NO2S — CID 54044921

IUPAC7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole
SMILESCCCCc1c(OCCCSc2ccc(CCC)cc2)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C29H33NO2S/c1-3-5-13-25-27(31-20-9-21-33-24-16-14-22(10-4-2)15-17-24)19-18-26-28(30-32-29(25)26)23-11-7-6-8-12-23/h6-8,11-12,14-19H,3-5,9-10,13,20-21H2,1-2H3
InChIKeyLOWQHZBXHMJSDF-UHFFFAOYSA-N
MW459.66 g/mol
LogP8.35
Rot. Bonds12

About 7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole

7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole (PubChem CID 54044921) has the molecular formula C29H33NO2S and a molecular weight of 459.66 g/mol. Its IUPAC name is 7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole.

Molecular Properties

Compound Name7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole
PubChem CID54044921
Molecular FormulaC29H33NO2S
Molecular Weight459.66 g/mol
Exact Mass459.22
IUPAC Name7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole
SMILESCCCCc1c(OCCCSc2ccc(CCC)cc2)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C29H33NO2S/c1-3-5-13-25-27(31-20-9-21-33-24-16-14-22(10-4-2)15-17-24)19-18-26-28(30-32-29(25)26)23-11-7-6-8-12-23/h6-8,11-12,14-19H,3-5,9-10,13,20-21H2,1-2H3
InChIKeyLOWQHZBXHMJSDF-UHFFFAOYSA-N
XLogP8.35
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole?
The IUPAC name of 7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole (CID 54044921) is 7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole.
What is the SMILES notation for 7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole?
The canonical SMILES for 7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole is CCCCc1c(OCCCSc2ccc(CCC)cc2)ccc2c(-c3ccccc3)noc12.
What is the InChIKey of 7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole?
The InChIKey is LOWQHZBXHMJSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2S/c1-3-5-13-25-27(31-20-9-21-33-24-16-14-22(10-4-2)15-17-24)19-18-26-28(30-32-29(25)26)23-11-7-6-8-12-23/h6-8,11-12,14-19H,3-5,9-10,13,20-21H2,1-2H3.
What are the key properties of 7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole?
7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole has a molecular weight of 459.66 g/mol, XLogP of 8.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-phenyl-6-[3-(4-propylphenyl)sulfanylpropoxy]-1,2-benzoxazole is sourced from PubChem (CID 54044921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).