2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate

C25H29F5NO5P — CID 167342675

About 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate (PubChem CID 167342675) has the molecular formula C25H29F5NO5P and a molecular weight of 549.47 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate
• PubChem CID: 167342675
• Molecular Formula: C25H29F5NO5P
• Molecular Weight: 549.47 g/mol
• Exact Mass: 549.17
• IUPAC Name: 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1ccc2c(c1)CCCC2)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C25H29F5NO5P/c1-4-15(5-2)13-34-25(32)14(3)31-37(33,35-18-11-10-16-8-6-7-9-17(16)12-18)36-24-22(29)20(27)19(26)21(28)23(24)30/h10-12,14-15H,4-9,13H2,1-3H3,(H,31,33)/t14-,37?/m0/s1
• InChIKey: JHJVOEKDLHVSEZ-WWRSBIQQSA-N
• XLogP: 6.78
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate (CID 167342675) is 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1ccc2c(c1)CCCC2)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate?

The InChIKey is JHJVOEKDLHVSEZ-WWRSBIQQSA-N. The full InChI is InChI=1S/C25H29F5NO5P/c1-4-15(5-2)13-34-25(32)14(3)31-37(33,35-18-11-10-16-8-6-7-9-17(16)12-18)36-24-22(29)20(27)19(26)21(28)23(24)30/h10-12,14-15H,4-9,13H2,1-3H3,(H,31,33)/t14-,37?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate has a molecular weight of 549.47 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 167342675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).