tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate

C38H43FN2O6 — CID 121347522

About tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate

tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate (PubChem CID 121347522) has the molecular formula C38H43FN2O6 and a molecular weight of 642.77 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate
• PubChem CID: 121347522
• Molecular Formula: C38H43FN2O6
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.31
• IUPAC Name: tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate
• SMILES: CC(NC(=O)OC(C)(C)C)c1cccc(-c2cc(COc3ccccc3CC(=O)OC(C)(C)C)cc(OCc3ccccn3)c2)c1F
• InChI: InChI=1S/C38H43FN2O6/c1-25(41-36(43)47-38(5,6)7)31-15-12-16-32(35(31)39)28-19-26(20-30(21-28)44-24-29-14-10-11-18-40-29)23-45-33-17-9-8-13-27(33)22-34(42)46-37(2,3)4/h8-21,25H,22-24H2,1-7H3,(H,41,43)
• InChIKey: CVSOOHQLOBSGHE-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate?

The IUPAC name of tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate (CID 121347522) is tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate is CC(NC(=O)OC(C)(C)C)c1cccc(-c2cc(COc3ccccc3CC(=O)OC(C)(C)C)cc(OCc3ccccn3)c2)c1F.

What is the InChIKey of tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate?

The InChIKey is CVSOOHQLOBSGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN2O6/c1-25(41-36(43)47-38(5,6)7)31-15-12-16-32(35(31)39)28-19-26(20-30(21-28)44-24-29-14-10-11-18-40-29)23-45-33-17-9-8-13-27(33)22-34(42)46-37(2,3)4/h8-21,25H,22-24H2,1-7H3,(H,41,43).

What are the key properties of tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate?

tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate has a molecular weight of 642.77 g/mol, XLogP of 8.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 121347522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).