N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate

C39H61NO7 — CID 144573474

About N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate

N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate (PubChem CID 144573474) has the molecular formula C39H61NO7 and a molecular weight of 655.92 g/mol. Its IUPAC name is N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate
• PubChem CID: 144573474
• Molecular Formula: C39H61NO7
• Molecular Weight: 655.92 g/mol
• Exact Mass: 655.44
• IUPAC Name: N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate
• SMILES: CC#CCOc1ccc(C[C@@H](COCC)NC=O)cc1.CCCCCCCC(=O)CCCCCC/C=C/C[C@H](C=O)CCOC(C)=O
• InChI: InChI=1S/C23H40O4.C16H21NO3/c1-3-4-5-9-13-16-23(26)17-14-11-8-6-7-10-12-15-22(20-24)18-19-27-21(2)25;1-3-5-10-20-16-8-6-14(7-9-16)11-15(17-13-18)12-19-4-2/h10,12,20,22H,3-9,11,13-19H2,1-2H3;6-9,13,15H,4,10-12H2,1-2H3,(H,17,18)/b12-10+;/t22-;15-/m00/s1
• InChIKey: YGBQOZIUEMLHJI-SLXHFEDRSA-N
• XLogP: 7.75
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.92
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate?

The IUPAC name of N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate (CID 144573474) is N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate.

What is the SMILES notation for N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate?

The canonical SMILES for N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate is CC#CCOc1ccc(C[C@@H](COCC)NC=O)cc1.CCCCCCCC(=O)CCCCCC/C=C/C[C@H](C=O)CCOC(C)=O.

What is the InChIKey of N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate?

The InChIKey is YGBQOZIUEMLHJI-SLXHFEDRSA-N. The full InChI is InChI=1S/C23H40O4.C16H21NO3/c1-3-4-5-9-13-16-23(26)17-14-11-8-6-7-10-12-15-22(20-24)18-19-27-21(2)25;1-3-5-10-20-16-8-6-14(7-9-16)11-15(17-13-18)12-19-4-2/h10,12,20,22H,3-9,11,13-19H2,1-2H3;6-9,13,15H,4,10-12H2,1-2H3,(H,17,18)/b12-10+;/t22-;15-/m00/s1.

What are the key properties of N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate?

N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate has a molecular weight of 655.92 g/mol, XLogP of 7.75, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-but-2-ynoxyphenyl)-3-ethoxypropan-2-yl]formamide;[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate is sourced from PubChem (CID 144573474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).