butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate

C20H20ClF5NO3P — CID 134290037

IUPACbutan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate
SMILESCCC(C)OC(=O)C(C)NP(Cc1c(F)c(F)c(F)c(F)c1F)Oc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClF5NO3P/c1-4-10(2)29-20(28)11(3)27-31(30-13-7-5-12(21)6-8-13)9-14-15(22)17(24)19(26)18(25)16(14)23/h5-8,10-11,27H,4,9H2,1-3H3
InChIKeyYLKJSKYGGIWBCC-UHFFFAOYSA-N
MW483.80 g/mol
LogP6.25
Rot. Bonds9

About butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate

butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate (PubChem CID 134290037) has the molecular formula C20H20ClF5NO3P and a molecular weight of 483.80 g/mol. Its IUPAC name is butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate
PubChem CID134290037
Molecular FormulaC20H20ClF5NO3P
Molecular Weight483.80 g/mol
Exact Mass483.08
IUPAC Namebutan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate
SMILESCCC(C)OC(=O)C(C)NP(Cc1c(F)c(F)c(F)c(F)c1F)Oc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClF5NO3P/c1-4-10(2)29-20(28)11(3)27-31(30-13-7-5-12(21)6-8-13)9-14-15(22)17(24)19(26)18(25)16(14)23/h5-8,10-11,27H,4,9H2,1-3H3
InChIKeyYLKJSKYGGIWBCC-UHFFFAOYSA-N
XLogP6.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.80
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

propan-2-yl 2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate
CID 144828748
2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate
CID 144803948
[(2S)-butan-2-yl] N-(4-chlorophenyl)carbamate
CID 124748954
(2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 524789
1-butan-2-yloxy-4-chlorobenzene
CID 14121698
ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
CID 11436840
(4-chlorophenyl) 2-bromobutanoate
CID 54235424
butan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186264
butan-2-yl 2-(2-hydroxyethylamino)propanoate
CID 82358544
N-(4-chlorophenoxy)propanamide
CID 87714410
methyl 2-[[(4-bromophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]propanoate
CID 171628819
2-butan-2-yloxy-1-(4-chlorophenyl)ethanone
CID 60902738

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate?
The IUPAC name of butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate (CID 134290037) is butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate.
What is the SMILES notation for butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate?
The canonical SMILES for butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate is CCC(C)OC(=O)C(C)NP(Cc1c(F)c(F)c(F)c(F)c1F)Oc1ccc(Cl)cc1.
What is the InChIKey of butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate?
The InChIKey is YLKJSKYGGIWBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF5NO3P/c1-4-10(2)29-20(28)11(3)27-31(30-13-7-5-12(21)6-8-13)9-14-15(22)17(24)19(26)18(25)16(14)23/h5-8,10-11,27H,4,9H2,1-3H3.
What are the key properties of butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate?
butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate has a molecular weight of 483.80 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate is sourced from PubChem (CID 134290037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).