(E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid

C36H52F3NO6 — CID 144573491

About (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid

(E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid (PubChem CID 144573491) has the molecular formula C36H52F3NO6 and a molecular weight of 651.81 g/mol. Its IUPAC name is (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid
• PubChem CID: 144573491
• Molecular Formula: C36H52F3NO6
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.37
• IUPAC Name: (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(F)(F)CCCCCCC)C(CCF)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C36H52F3NO6/c1-4-6-8-12-15-23-36(38,39)24-16-13-10-9-11-14-17-30(31(22-25-37)34(42)43)33(41)40-32(35(44)45-3)27-28-18-20-29(21-19-28)46-26-7-5-2/h14,17-21,30-32H,4,6,8-13,15-16,22-27H2,1-3H3,(H,40,41)(H,42,43)/b17-14+/t30-,31?,32-/m0/s1
• InChIKey: GUCSFSFXDUZKAI-ZVTFLXFASA-N
• XLogP: 7.86
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid?

The IUPAC name of (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid (CID 144573491) is (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid.

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

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

What is the InChIKey of (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid?

The InChIKey is GUCSFSFXDUZKAI-ZVTFLXFASA-N. The full InChI is InChI=1S/C36H52F3NO6/c1-4-6-8-12-15-23-36(38,39)24-16-13-10-9-11-14-17-30(31(22-25-37)34(42)43)33(41)40-32(35(44)45-3)27-28-18-20-29(21-19-28)46-26-7-5-2/h14,17-21,30-32H,4,6,8-13,15-16,22-27H2,1-3H3,(H,40,41)(H,42,43)/b17-14+/t30-,31?,32-/m0/s1.

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

(E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid has a molecular weight of 651.81 g/mol, XLogP of 7.86, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)nonadec-4-enoic acid is sourced from PubChem (CID 144573491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).