tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate

C39H43FN2O5 — CID 123185835

About tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate

tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate (PubChem CID 123185835) has the molecular formula C39H43FN2O5 and a molecular weight of 638.78 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(2-pyridin-4-ylethenyl)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-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate
• PubChem CID: 123185835
• Molecular Formula: C39H43FN2O5
• Molecular Weight: 638.78 g/mol
• Exact Mass: 638.32
• IUPAC Name: tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate
• SMILES: CC(NC(=O)OC(C)(C)C)c1cccc(-c2cc(C=Cc3ccncc3)cc(COc3ccccc3CC(=O)OC(C)(C)C)c2)c1F
• InChI: InChI=1S/C39H43FN2O5/c1-26(42-37(44)47-39(5,6)7)32-12-10-13-33(36(32)40)31-22-28(16-15-27-17-19-41-20-18-27)21-29(23-31)25-45-34-14-9-8-11-30(34)24-35(43)46-38(2,3)4/h8-23,26H,24-25H2,1-7H3,(H,42,44)
• InChIKey: KTIKTOWBOAOKBK-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.78
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-pyridin-4-ylethenyl)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-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate (CID 123185835) is tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(2-pyridin-4-ylethenyl)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-(2-pyridin-4-ylethenyl)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-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate is CC(NC(=O)OC(C)(C)C)c1cccc(-c2cc(C=Cc3ccncc3)cc(COc3ccccc3CC(=O)OC(C)(C)C)c2)c1F.

What is the InChIKey of tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate?

The InChIKey is KTIKTOWBOAOKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN2O5/c1-26(42-37(44)47-39(5,6)7)32-12-10-13-33(36(32)40)31-22-28(16-15-27-17-19-41-20-18-27)21-29(23-31)25-45-34-14-9-8-11-30(34)24-35(43)46-38(2,3)4/h8-23,26H,24-25H2,1-7H3,(H,42,44).

What are the key properties of tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate?

tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate has a molecular weight of 638.78 g/mol, XLogP of 9.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 123185835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).