2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one

C27H23FN2O3 — CID 18369312

IUPAC2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2cc(=O)n(C/C=C/c3ccc(F)cc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H23FN2O3/c1-32-23-13-7-20(8-14-23)25-18-26(31)30(17-3-4-19-5-11-22(28)12-6-19)29-27(25)21-9-15-24(33-2)16-10-21/h3-16,18H,17H2,1-2H3/b4-3+
InChIKeyVIOSBZPFGIDVGY-ONEGZZNKSA-N
MW442.49 g/mol
LogP5.45
Rot. Bonds7

About 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one

2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one (PubChem CID 18369312) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one
PubChem CID18369312
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2cc(=O)n(C/C=C/c3ccc(F)cc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H23FN2O3/c1-32-23-13-7-20(8-14-23)25-18-26(31)30(17-3-4-19-5-11-22(28)12-6-19)29-27(25)21-9-15-24(33-2)16-10-21/h3-16,18H,17H2,1-2H3/b4-3+
InChIKeyVIOSBZPFGIDVGY-ONEGZZNKSA-N
XLogP5.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one (CID 18369312) is 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one is COc1ccc(-c2cc(=O)n(C/C=C/c3ccc(F)cc3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
The InChIKey is VIOSBZPFGIDVGY-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-32-23-13-7-20(8-14-23)25-18-26(31)30(17-3-4-19-5-11-22(28)12-6-19)29-27(25)21-9-15-24(33-2)16-10-21/h3-16,18H,17H2,1-2H3/b4-3+.
What are the key properties of 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one has a molecular weight of 442.49 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 18369312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).