[2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate

C30H30F2NO7PS — CID 146382138

About [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate

[2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate (PubChem CID 146382138) has the molecular formula C30H30F2NO7PS and a molecular weight of 617.61 g/mol. Its IUPAC name is [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate
• PubChem CID: 146382138
• Molecular Formula: C30H30F2NO7PS
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.14
• IUPAC Name: [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate
• SMILES: Cc1cc(F)cc(C)c1C(=O)c1sc2cc(OP(=O)(O)O)ccc2c1Oc1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C30H30F2NO7PS/c1-18-14-20(32)15-19(2)27(18)28(34)30-29(25-9-8-23(16-26(25)42-30)40-41(35,36)37)39-22-6-4-21(5-7-22)38-24-10-13-33(17-24)12-3-11-31/h4-9,14-16,24H,3,10-13,17H2,1-2H3,(H2,35,36,37)
• InChIKey: YWZHDMKINGJBBI-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate?

The IUPAC name of [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate (CID 146382138) is [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate.

What is the SMILES notation for [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate?

The canonical SMILES for [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(OP(=O)(O)O)ccc2c1Oc1ccc(OC2CCN(CCCF)C2)cc1.

What is the InChIKey of [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate?

The InChIKey is YWZHDMKINGJBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2NO7PS/c1-18-14-20(32)15-19(2)27(18)28(34)30-29(25-9-8-23(16-26(25)42-30)40-41(35,36)37)39-22-6-4-21(5-7-22)38-24-10-13-33(17-24)12-3-11-31/h4-9,14-16,24H,3,10-13,17H2,1-2H3,(H2,35,36,37).

What are the key properties of [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate?

[2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate has a molecular weight of 617.61 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate is sourced from PubChem (CID 146382138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).