propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate

C21H19F4N5O3 — CID 126513574

IUPACpropyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate
SMILESCCCOC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C21H19F4N5O3/c1-2-9-33-19(31)8-4-14-3-7-18(26-11-14)21(24,25)20(32,12-30-13-27-28-29-30)16-6-5-15(22)10-17(16)23/h3-8,10-11,13,32H,2,9,12H2,1H3/b8-4+
InChIKeyBWFNNZNUFOFRHG-XBXARRHUSA-N
MW465.41 g/mol
LogP2.99
Rot. Bonds9

About propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate

propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate (PubChem CID 126513574) has the molecular formula C21H19F4N5O3 and a molecular weight of 465.41 g/mol. Its IUPAC name is propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate
PubChem CID126513574
Molecular FormulaC21H19F4N5O3
Molecular Weight465.41 g/mol
Exact Mass465.14
IUPAC Namepropyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate
SMILESCCCOC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C21H19F4N5O3/c1-2-9-33-19(31)8-4-14-3-7-18(26-11-14)21(24,25)20(32,12-30-13-27-28-29-30)16-6-5-15(22)10-17(16)23/h3-8,10-11,13,32H,2,9,12H2,1H3/b8-4+
InChIKeyBWFNNZNUFOFRHG-XBXARRHUSA-N
XLogP2.99
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate?
The IUPAC name of propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate (CID 126513574) is propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate is CCCOC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.
What is the InChIKey of propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate?
The InChIKey is BWFNNZNUFOFRHG-XBXARRHUSA-N. The full InChI is InChI=1S/C21H19F4N5O3/c1-2-9-33-19(31)8-4-14-3-7-18(26-11-14)21(24,25)20(32,12-30-13-27-28-29-30)16-6-5-15(22)10-17(16)23/h3-8,10-11,13,32H,2,9,12H2,1H3/b8-4+.
What are the key properties of propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate?
propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate has a molecular weight of 465.41 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 126513574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).