3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide

C35H33F2N2O8PS — CID 58528874

About 3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide

3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 58528874) has the molecular formula C35H33F2N2O8PS and a molecular weight of 710.69 g/mol. Its IUPAC name is 3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 58528874
• Molecular Formula: C35H33F2N2O8PS
• Molecular Weight: 710.69 g/mol
• Exact Mass: 710.17
• IUPAC Name: 3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
• SMILES: COc1ccc(COP(=O)(OCc2ccc(OC)c(F)c2)c2ccc(Oc3cc(OC(C)C)cc(C(=O)Nc4nccs4)c3)cc2)cc1F
• InChI: InChI=1S/C35H33F2N2O8PS/c1-22(2)46-27-17-25(34(40)39-35-38-13-14-49-35)18-28(19-27)47-26-7-9-29(10-8-26)48(41,44-20-23-5-11-32(42-3)30(36)15-23)45-21-24-6-12-33(43-4)31(37)16-24/h5-19,22H,20-21H2,1-4H3,(H,38,39,40)
• InChIKey: BRFPVWDIQGVKOB-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 114.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.69
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (CID 58528874) is 3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is COc1ccc(COP(=O)(OCc2ccc(OC)c(F)c2)c2ccc(Oc3cc(OC(C)C)cc(C(=O)Nc4nccs4)c3)cc2)cc1F.

What is the InChIKey of 3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is BRFPVWDIQGVKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N2O8PS/c1-22(2)46-27-17-25(34(40)39-35-38-13-14-49-35)18-28(19-27)47-26-7-9-29(10-8-26)48(41,44-20-23-5-11-32(42-3)30(36)15-23)45-21-24-6-12-33(43-4)31(37)16-24/h5-19,22H,20-21H2,1-4H3,(H,38,39,40).

What are the key properties of 3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?

3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 710.69 g/mol, XLogP of 8.52, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 58528874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).