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

C34H38F2NO7PS — CID 151321354

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

diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate (PubChem CID 151321354) has the molecular formula C34H38F2NO7PS and a molecular weight of 673.72 g/mol. Its IUPAC name is diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate.

Molecular Properties

• Compound Name: diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate
• PubChem CID: 151321354
• Molecular Formula: C34H38F2NO7PS
• Molecular Weight: 673.72 g/mol
• Exact Mass: 673.21
• IUPAC Name: diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate
• SMILES: CCOP(=O)(OCC)Oc1ccc2c(Oc3ccc(O[C@H]4CCN(CCCF)C4)cc3)c(C(=O)c3c(C)cc(F)cc3C)sc2c1
• InChI: InChI=1S/C34H38F2NO7PS/c1-5-40-45(39,41-6-2)44-27-12-13-29-30(20-27)46-34(32(38)31-22(3)18-24(36)19-23(31)4)33(29)43-26-10-8-25(9-11-26)42-28-14-17-37(21-28)16-7-15-35/h8-13,18-20,28H,5-7,14-17,21H2,1-4H3/t28-/m0/s1
• InChIKey: OGNJCDJFGRAYAQ-NDEPHWFRSA-N
• XLogP: 9.05
• TPSA: 83.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.72
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate (CID 151321354) is diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate.

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

The canonical SMILES for diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate is CCOP(=O)(OCC)Oc1ccc2c(Oc3ccc(O[C@H]4CCN(CCCF)C4)cc3)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.

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

The InChIKey is OGNJCDJFGRAYAQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H38F2NO7PS/c1-5-40-45(39,41-6-2)44-27-12-13-29-30(20-27)46-34(32(38)31-22(3)18-24(36)19-23(31)4)33(29)43-26-10-8-25(9-11-26)42-28-14-17-37(21-28)16-7-15-35/h8-13,18-20,28H,5-7,14-17,21H2,1-4H3/t28-/m0/s1.

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

diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate has a molecular weight of 673.72 g/mol, XLogP of 9.05, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate is sourced from PubChem (CID 151321354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).