4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one

C20H22ClF3N3O7P — CID 88667168

IUPAC4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one
SMILESCCOP(=O)(OCC)C(N)CCC(=O)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClF3N3O7P/c1-3-32-35(31,33-4-2)18(25)8-7-17(28)14-10-13(5-6-16(14)27(29)30)34-19-15(21)9-12(11-26-19)20(22,23)24/h5-6,9-11,18H,3-4,7-8,25H2,1-2H3
InChIKeyWRCGYWVGILGVQW-UHFFFAOYSA-N
MW539.83 g/mol
LogP5.97
Rot. Bonds12

About 4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one

4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one (PubChem CID 88667168) has the molecular formula C20H22ClF3N3O7P and a molecular weight of 539.83 g/mol. Its IUPAC name is 4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one
PubChem CID88667168
Molecular FormulaC20H22ClF3N3O7P
Molecular Weight539.83 g/mol
Exact Mass539.08
IUPAC Name4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one
SMILESCCOP(=O)(OCC)C(N)CCC(=O)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClF3N3O7P/c1-3-32-35(31,33-4-2)18(25)8-7-17(28)14-10-13(5-6-16(14)27(29)30)34-19-15(21)9-12(11-26-19)20(22,23)24/h5-6,9-11,18H,3-4,7-8,25H2,1-2H3
InChIKeyWRCGYWVGILGVQW-UHFFFAOYSA-N
XLogP5.97
TPSA143.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.83
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate
CID 70440955
[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid
CID 88666664
methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate
CID 88622919
2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid
CID 19932417
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide
CID 14030479
2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one
CID 54288670
sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate
CID 67922644
N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 141413628
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide
CID 141423405
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58737181

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one?
The IUPAC name of 4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one (CID 88667168) is 4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one.
What is the SMILES notation for 4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one?
The canonical SMILES for 4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one is CCOP(=O)(OCC)C(N)CCC(=O)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one?
The InChIKey is WRCGYWVGILGVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N3O7P/c1-3-32-35(31,33-4-2)18(25)8-7-17(28)14-10-13(5-6-16(14)27(29)30)34-19-15(21)9-12(11-26-19)20(22,23)24/h5-6,9-11,18H,3-4,7-8,25H2,1-2H3.
What are the key properties of 4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one?
4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one has a molecular weight of 539.83 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one is sourced from PubChem (CID 88667168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).