1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine

C27H27NO2S — CID 59396766

IUPAC1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine
SMILESc1ccc(C2=C(c3ccc(OCCCN4CCCC4)cc3)Oc3ccccc3S2)cc1
InChIInChI=1S/C27H27NO2S/c1-2-9-22(10-3-1)27-26(30-24-11-4-5-12-25(24)31-27)21-13-15-23(16-14-21)29-20-8-19-28-17-6-7-18-28/h1-5,9-16H,6-8,17-20H2
InChIKeyNPYAMFFOROJRNO-UHFFFAOYSA-N
MW429.59 g/mol
LogP6.56
Rot. Bonds7

About 1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine

1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine (PubChem CID 59396766) has the molecular formula C27H27NO2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine
PubChem CID59396766
Molecular FormulaC27H27NO2S
Molecular Weight429.59 g/mol
Exact Mass429.18
IUPAC Name1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine
SMILESc1ccc(C2=C(c3ccc(OCCCN4CCCC4)cc3)Oc3ccccc3S2)cc1
InChIInChI=1S/C27H27NO2S/c1-2-9-22(10-3-1)27-26(30-24-11-4-5-12-25(24)31-27)21-13-15-23(16-14-21)29-20-8-19-28-17-6-7-18-28/h1-5,9-16H,6-8,17-20H2
InChIKeyNPYAMFFOROJRNO-UHFFFAOYSA-N
XLogP6.56
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
CID 45268283
4-phenylphenol;1-[3-(4-phenylphenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 161417756
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[3-(4-chloro-3-phenylphenoxy)propyl]pyrrolidine
CID 91053394
1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine
CID 56657939
1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]benzimidazole
CID 19354021
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine?
The IUPAC name of 1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine (CID 59396766) is 1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine.
What is the SMILES notation for 1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine?
The canonical SMILES for 1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine is c1ccc(C2=C(c3ccc(OCCCN4CCCC4)cc3)Oc3ccccc3S2)cc1.
What is the InChIKey of 1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine?
The InChIKey is NPYAMFFOROJRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2S/c1-2-9-22(10-3-1)27-26(30-24-11-4-5-12-25(24)31-27)21-13-15-23(16-14-21)29-20-8-19-28-17-6-7-18-28/h1-5,9-16H,6-8,17-20H2.
What are the key properties of 1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine?
1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine has a molecular weight of 429.59 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine is sourced from PubChem (CID 59396766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).