ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate

C28H23FN2O4 — CID 162665248

IUPACethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2nc(/C=C/c3ccc(O)cc3)cc2/C=C/c2ccc(O)cc2)cc1F
InChIInChI=1S/C28H23FN2O4/c1-2-35-28(34)26-16-11-23(18-27(26)29)31-22(10-4-20-7-14-25(33)15-8-20)17-21(30-31)9-3-19-5-12-24(32)13-6-19/h3-18,32-33H,2H2,1H3/b9-3+,10-4+
InChIKeyRJBUGPXHAJAARC-LQIBPGRFSA-N
MW470.50 g/mol
LogP5.94
Rot. Bonds7

About ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate

ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate (PubChem CID 162665248) has the molecular formula C28H23FN2O4 and a molecular weight of 470.50 g/mol. Its IUPAC name is ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate
PubChem CID162665248
Molecular FormulaC28H23FN2O4
Molecular Weight470.50 g/mol
Exact Mass470.16
IUPAC Nameethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2nc(/C=C/c3ccc(O)cc3)cc2/C=C/c2ccc(O)cc2)cc1F
InChIInChI=1S/C28H23FN2O4/c1-2-35-28(34)26-16-11-23(18-27(26)29)31-22(10-4-20-7-14-25(33)15-8-20)17-21(30-31)9-3-19-5-12-24(32)13-6-19/h3-18,32-33H,2H2,1H3/b9-3+,10-4+
InChIKeyRJBUGPXHAJAARC-LQIBPGRFSA-N
XLogP5.94
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate?
The IUPAC name of ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate (CID 162665248) is ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate?
The canonical SMILES for ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate is CCOC(=O)c1ccc(-n2nc(/C=C/c3ccc(O)cc3)cc2/C=C/c2ccc(O)cc2)cc1F.
What is the InChIKey of ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate?
The InChIKey is RJBUGPXHAJAARC-LQIBPGRFSA-N. The full InChI is InChI=1S/C28H23FN2O4/c1-2-35-28(34)26-16-11-23(18-27(26)29)31-22(10-4-20-7-14-25(33)15-8-20)17-21(30-31)9-3-19-5-12-24(32)13-6-19/h3-18,32-33H,2H2,1H3/b9-3+,10-4+.
What are the key properties of ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate?
ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate has a molecular weight of 470.50 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]pyrazol-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 162665248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).