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

C20H17F4N5O3 — CID 71164844

IUPACethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C20H17F4N5O3/c1-2-32-18(30)8-4-13-3-7-17(25-10-13)20(23,24)19(31,11-29-12-26-27-28-29)15-6-5-14(21)9-16(15)22/h3-10,12,31H,2,11H2,1H3/b8-4+
InChIKeyOSXQTSNGAHYVDC-XBXARRHUSA-N
MW451.38 g/mol
LogP2.60
Rot. Bonds8

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

ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate (PubChem CID 71164844) has the molecular formula C20H17F4N5O3 and a molecular weight of 451.38 g/mol. Its IUPAC name is ethyl (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 Nameethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate
PubChem CID71164844
Molecular FormulaC20H17F4N5O3
Molecular Weight451.38 g/mol
Exact Mass451.13
IUPAC Nameethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C20H17F4N5O3/c1-2-32-18(30)8-4-13-3-7-17(25-10-13)20(23,24)19(31,11-29-12-26-27-28-29)15-6-5-14(21)9-16(15)22/h3-10,12,31H,2,11H2,1H3/b8-4+
InChIKeyOSXQTSNGAHYVDC-XBXARRHUSA-N
XLogP2.60
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.60
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 ethyl (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 ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate (CID 71164844) is ethyl (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 ethyl (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 ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.
What is the InChIKey of ethyl (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 OSXQTSNGAHYVDC-XBXARRHUSA-N. The full InChI is InChI=1S/C20H17F4N5O3/c1-2-32-18(30)8-4-13-3-7-17(25-10-13)20(23,24)19(31,11-29-12-26-27-28-29)15-6-5-14(21)9-16(15)22/h3-10,12,31H,2,11H2,1H3/b8-4+.
What are the key properties of ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate?
ethyl (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 451.38 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 71164844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).