tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate

C40H60F3NO7 — CID 140702227

About tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate (PubChem CID 140702227) has the molecular formula C40H60F3NO7 and a molecular weight of 723.91 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate
• PubChem CID: 140702227
• Molecular Formula: C40H60F3NO7
• Molecular Weight: 723.91 g/mol
• Exact Mass: 723.43
• IUPAC Name: tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(F)(F)CCCCCCC)[C@@](O)(CCF)C(=O)OC(C)(C)C)C(=O)OC)cc1
• InChI: InChI=1S/C40H60F3NO7/c1-7-9-11-15-18-25-39(42,43)26-19-16-13-12-14-17-20-33(40(48,27-28-41)37(47)51-38(3,4)5)35(45)44-34(36(46)49-6)30-31-21-23-32(24-22-31)50-29-10-8-2/h17,20-24,33-34,48H,7,9,11-16,18-19,25-30H2,1-6H3,(H,44,45)/b20-17+/t33-,34+,40+/m1/s1
• InChIKey: RANONZFTHLMBED-JMTZRFNGSA-N
• XLogP: 8.23
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.91
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate?

The IUPAC name of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate (CID 140702227) is tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate.

What is the SMILES notation for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate?

The canonical SMILES for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(F)(F)CCCCCCC)[C@@](O)(CCF)C(=O)OC(C)(C)C)C(=O)OC)cc1.

What is the InChIKey of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate?

The InChIKey is RANONZFTHLMBED-JMTZRFNGSA-N. The full InChI is InChI=1S/C40H60F3NO7/c1-7-9-11-15-18-25-39(42,43)26-19-16-13-12-14-17-20-33(40(48,27-28-41)37(47)51-38(3,4)5)35(45)44-34(36(46)49-6)30-31-21-23-32(24-22-31)50-29-10-8-2/h17,20-24,33-34,48H,7,9,11-16,18-19,25-30H2,1-6H3,(H,44,45)/b20-17+/t33-,34+,40+/m1/s1.

What are the key properties of tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate?

tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate has a molecular weight of 723.91 g/mol, XLogP of 8.23, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate is sourced from PubChem (CID 140702227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).