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

C27H22F2N2O3 — CID 18369419

IUPAC2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2cc(=O)n(C/C=C/c3ccc(F)cc3F)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H22F2N2O3/c1-33-22-11-6-18(7-12-22)24-17-26(32)31(15-3-4-19-5-10-21(28)16-25(19)29)30-27(24)20-8-13-23(34-2)14-9-20/h3-14,16-17H,15H2,1-2H3/b4-3+
InChIKeyXHHUONMZWZTSGS-ONEGZZNKSA-N
MW460.48 g/mol
LogP5.59
Rot. Bonds7

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

2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one (PubChem CID 18369419) has the molecular formula C27H22F2N2O3 and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one
PubChem CID18369419
Molecular FormulaC27H22F2N2O3
Molecular Weight460.48 g/mol
Exact Mass460.16
IUPAC Name2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2cc(=O)n(C/C=C/c3ccc(F)cc3F)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H22F2N2O3/c1-33-22-11-6-18(7-12-22)24-17-26(32)31(15-3-4-19-5-10-21(28)16-25(19)29)30-27(24)20-8-13-23(34-2)14-9-20/h3-14,16-17H,15H2,1-2H3/b4-3+
InChIKeyXHHUONMZWZTSGS-ONEGZZNKSA-N
XLogP5.59
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one (CID 18369419) is 2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one is COc1ccc(-c2cc(=O)n(C/C=C/c3ccc(F)cc3F)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
The InChIKey is XHHUONMZWZTSGS-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H22F2N2O3/c1-33-22-11-6-18(7-12-22)24-17-26(32)31(15-3-4-19-5-10-21(28)16-25(19)29)30-27(24)20-8-13-23(34-2)14-9-20/h3-14,16-17H,15H2,1-2H3/b4-3+.
What are the key properties of 2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one has a molecular weight of 460.48 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 18369419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).