2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate

C25H29F5NO5P — CID 167342716

IUPAC2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1cccc2c1CCCC2)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H29F5NO5P/c1-4-15(5-2)13-34-25(32)14(3)31-37(33,35-18-12-8-10-16-9-6-7-11-17(16)18)36-24-22(29)20(27)19(26)21(28)23(24)30/h8,10,12,14-15H,4-7,9,11,13H2,1-3H3,(H,31,33)/t14-,37?/m0/s1
InChIKeyPLWFHWVCZXXQEZ-WWRSBIQQSA-N
MW549.47 g/mol
LogP6.78
Rot. Bonds11

About 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate (PubChem CID 167342716) 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-1-yloxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate
PubChem CID167342716
Molecular FormulaC25H29F5NO5P
Molecular Weight549.47 g/mol
Exact Mass549.17
IUPAC Name2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1cccc2c1CCCC2)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H29F5NO5P/c1-4-15(5-2)13-34-25(32)14(3)31-37(33,35-18-12-8-10-16-9-6-7-11-17(16)18)36-24-22(29)20(27)19(26)21(28)23(24)30/h8,10,12,14-15H,4-7,9,11,13H2,1-3H3,(H,31,33)/t14-,37?/m0/s1
InChIKeyPLWFHWVCZXXQEZ-WWRSBIQQSA-N
XLogP6.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate (CID 167342716) is 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-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-1-yloxy)phosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1cccc2c1CCCC2)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-1-yloxy)phosphoryl]amino]propanoate?
The InChIKey is PLWFHWVCZXXQEZ-WWRSBIQQSA-N. The full InChI is InChI=1S/C25H29F5NO5P/c1-4-15(5-2)13-34-25(32)14(3)31-37(33,35-18-12-8-10-16-9-6-7-11-17(16)18)36-24-22(29)20(27)19(26)21(28)23(24)30/h8,10,12,14-15H,4-7,9,11,13H2,1-3H3,(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-1-yloxy)phosphoryl]amino]propanoate?
2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-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-1-yloxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 167342716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).