(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one

C27H24F2N4O — CID 118707710

IUPAC(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4cc(F)cc(F)c4)nn3)c2)cc1
InChIInChI=1S/C27H24F2N4O/c1-3-32(4-2)24-11-8-19(9-12-24)10-13-27(34)20-6-5-7-25(16-20)33-18-26(30-31-33)21-14-22(28)17-23(29)15-21/h5-18H,3-4H2,1-2H3/b13-10+
InChIKeyPVZQJFFCJSMYGT-JLHYYAGUSA-N
MW458.51 g/mol
LogP5.95
Rot. Bonds8

About (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one

(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one (PubChem CID 118707710) has the molecular formula C27H24F2N4O and a molecular weight of 458.51 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one
PubChem CID118707710
Molecular FormulaC27H24F2N4O
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4cc(F)cc(F)c4)nn3)c2)cc1
InChIInChI=1S/C27H24F2N4O/c1-3-32(4-2)24-11-8-19(9-12-24)10-13-27(34)20-6-5-7-25(16-20)33-18-26(30-31-33)21-14-22(28)17-23(29)15-21/h5-18H,3-4H2,1-2H3/b13-10+
InChIKeyPVZQJFFCJSMYGT-JLHYYAGUSA-N
XLogP5.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one (CID 118707710) is (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4cc(F)cc(F)c4)nn3)c2)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The InChIKey is PVZQJFFCJSMYGT-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H24F2N4O/c1-3-32(4-2)24-11-8-19(9-12-24)10-13-27(34)20-6-5-7-25(16-20)33-18-26(30-31-33)21-14-22(28)17-23(29)15-21/h5-18H,3-4H2,1-2H3/b13-10+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one has a molecular weight of 458.51 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(3,5-difluorophenyl)triazol-1-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 118707710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).