2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one

C27H23FN2O4 — CID 16678481

IUPAC2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one
SMILESCc1nn(Cc2cccc3c2OCO3)c(=O)c(CCc2cccc(F)c2)c1-c1ccccc1O
InChIInChI=1S/C27H23FN2O4/c1-17-25(21-9-2-3-10-23(21)31)22(13-12-18-6-4-8-20(28)14-18)27(32)30(29-17)15-19-7-5-11-24-26(19)34-16-33-24/h2-11,14,31H,12-13,15-16H2,1H3
InChIKeyPGYUJEZZBQDTJX-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.63
Rot. Bonds6

About 2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one

2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one (PubChem CID 16678481) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one
PubChem CID16678481
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Name2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one
SMILESCc1nn(Cc2cccc3c2OCO3)c(=O)c(CCc2cccc(F)c2)c1-c1ccccc1O
InChIInChI=1S/C27H23FN2O4/c1-17-25(21-9-2-3-10-23(21)31)22(13-12-18-6-4-8-20(28)14-18)27(32)30(29-17)15-19-7-5-11-24-26(19)34-16-33-24/h2-11,14,31H,12-13,15-16H2,1H3
InChIKeyPGYUJEZZBQDTJX-UHFFFAOYSA-N
XLogP4.63
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one (CID 16678481) is 2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one is Cc1nn(Cc2cccc3c2OCO3)c(=O)c(CCc2cccc(F)c2)c1-c1ccccc1O.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
The InChIKey is PGYUJEZZBQDTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-17-25(21-9-2-3-10-23(21)31)22(13-12-18-6-4-8-20(28)14-18)27(32)30(29-17)15-19-7-5-11-24-26(19)34-16-33-24/h2-11,14,31H,12-13,15-16H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one has a molecular weight of 458.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 16678481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).