1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine

C23H19FN2OS — CID 7629333

IUPAC1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine
SMILESFc1ccc(-c2nnc(SCCCOc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C23H19FN2OS/c24-18-13-11-17(12-14-18)22-20-9-4-5-10-21(20)23(26-25-22)28-16-6-15-27-19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2
InChIKeyXQSFCWGLGMBCQK-UHFFFAOYSA-N
MW390.48 g/mol
LogP6.00
Rot. Bonds7

About 1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine

1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine (PubChem CID 7629333) has the molecular formula C23H19FN2OS and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine
PubChem CID7629333
Molecular FormulaC23H19FN2OS
Molecular Weight390.48 g/mol
Exact Mass390.12
IUPAC Name1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine
SMILESFc1ccc(-c2nnc(SCCCOc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C23H19FN2OS/c24-18-13-11-17(12-14-18)22-20-9-4-5-10-21(20)23(26-25-22)28-16-6-15-27-19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2
InChIKeyXQSFCWGLGMBCQK-UHFFFAOYSA-N
XLogP6.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 56.00
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 1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine?
The IUPAC name of 1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine (CID 7629333) is 1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine is Fc1ccc(-c2nnc(SCCCOc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine?
The InChIKey is XQSFCWGLGMBCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2OS/c24-18-13-11-17(12-14-18)22-20-9-4-5-10-21(20)23(26-25-22)28-16-6-15-27-19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2.
What are the key properties of 1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine?
1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine has a molecular weight of 390.48 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine is sourced from PubChem (CID 7629333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).