[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate

C20H13Cl2FN2O5 — CID 24558597

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2-n2ncc(Cl)c(Cl)c2=O)cc1F
InChIInChI=1S/C20H13Cl2FN2O5/c1-29-17-7-6-11(8-14(17)23)16(26)10-30-20(28)12-4-2-3-5-15(12)25-19(27)18(22)13(21)9-24-25/h2-9H,10H2,1H3
InChIKeyPMWONTJBVXHAJK-UHFFFAOYSA-N
MW451.24 g/mol
LogP3.73
Rot. Bonds6

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate (PubChem CID 24558597) has the molecular formula C20H13Cl2FN2O5 and a molecular weight of 451.24 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
PubChem CID24558597
Molecular FormulaC20H13Cl2FN2O5
Molecular Weight451.24 g/mol
Exact Mass450.02
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2-n2ncc(Cl)c(Cl)c2=O)cc1F
InChIInChI=1S/C20H13Cl2FN2O5/c1-29-17-7-6-11(8-14(17)23)16(26)10-30-20(28)12-4-2-3-5-15(12)25-19(27)18(22)13(21)9-24-25/h2-9H,10H2,1H3
InChIKeyPMWONTJBVXHAJK-UHFFFAOYSA-N
XLogP3.73
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.24
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate (CID 24558597) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate is COc1ccc(C(=O)COC(=O)c2ccccc2-n2ncc(Cl)c(Cl)c2=O)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
The InChIKey is PMWONTJBVXHAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN2O5/c1-29-17-7-6-11(8-14(17)23)16(26)10-30-20(28)12-4-2-3-5-15(12)25-19(27)18(22)13(21)9-24-25/h2-9H,10H2,1H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate has a molecular weight of 451.24 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate is sourced from PubChem (CID 24558597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).