propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate

C19H23F3N3O7P — CID 145008653

IUPACpropan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate
SMILESC=C/C=C\C(=C/C)OP(=O)(NC(C)C(=O)OC(C)C)Oc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23F3N3O7P/c1-6-8-9-15(7-2)31-33(29,24-13(5)18(26)30-12(3)4)32-17-16(25(27)28)10-14(11-23-17)19(20,21)22/h6-13H,1H2,2-5H3,(H,24,29)/b9-8-,15-7+
InChIKeyAAYQRMTXZWHKTQ-WNVJXHEZSA-N
MW493.38 g/mol
LogP5.09
Rot. Bonds11

About propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate

propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate (PubChem CID 145008653) has the molecular formula C19H23F3N3O7P and a molecular weight of 493.38 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate
PubChem CID145008653
Molecular FormulaC19H23F3N3O7P
Molecular Weight493.38 g/mol
Exact Mass493.12
IUPAC Namepropan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate
SMILESC=C/C=C\C(=C/C)OP(=O)(NC(C)C(=O)OC(C)C)Oc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23F3N3O7P/c1-6-8-9-15(7-2)31-33(29,24-13(5)18(26)30-12(3)4)32-17-16(25(27)28)10-14(11-23-17)19(20,21)22/h6-13H,1H2,2-5H3,(H,24,29)/b9-8-,15-7+
InChIKeyAAYQRMTXZWHKTQ-WNVJXHEZSA-N
XLogP5.09
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate (CID 145008653) is propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate is C=C/C=C\C(=C/C)OP(=O)(NC(C)C(=O)OC(C)C)Oc1ncc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate?
The InChIKey is AAYQRMTXZWHKTQ-WNVJXHEZSA-N. The full InChI is InChI=1S/C19H23F3N3O7P/c1-6-8-9-15(7-2)31-33(29,24-13(5)18(26)30-12(3)4)32-17-16(25(27)28)10-14(11-23-17)19(20,21)22/h6-13H,1H2,2-5H3,(H,24,29)/b9-8-,15-7+.
What are the key properties of propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate?
propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate has a molecular weight of 493.38 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]oxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 145008653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).