ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate

C20H18BrFN2O3 — CID 54566522

IUPACethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate
SMILESCCOC(=O)C(C)c1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C20H18BrFN2O3/c1-3-27-20(26)12(2)18-15-6-4-5-7-16(15)19(25)24(23-18)11-13-8-9-14(21)10-17(13)22/h4-10,12H,3,11H2,1-2H3
InChIKeyZUFBLMJSEQAEPM-UHFFFAOYSA-N
MW433.28 g/mol
LogP4.01
Rot. Bonds5

About ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate

ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate (PubChem CID 54566522) has the molecular formula C20H18BrFN2O3 and a molecular weight of 433.28 g/mol. Its IUPAC name is ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate
PubChem CID54566522
Molecular FormulaC20H18BrFN2O3
Molecular Weight433.28 g/mol
Exact Mass432.05
IUPAC Nameethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate
SMILESCCOC(=O)C(C)c1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C20H18BrFN2O3/c1-3-27-20(26)12(2)18-15-6-4-5-7-16(15)19(25)24(23-18)11-13-8-9-14(21)10-17(13)22/h4-10,12H,3,11H2,1-2H3
InChIKeyZUFBLMJSEQAEPM-UHFFFAOYSA-N
XLogP4.01
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate (CID 54566522) is ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate is CCOC(=O)C(C)c1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate?
The InChIKey is ZUFBLMJSEQAEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O3/c1-3-27-20(26)12(2)18-15-6-4-5-7-16(15)19(25)24(23-18)11-13-8-9-14(21)10-17(13)22/h4-10,12H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate?
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate has a molecular weight of 433.28 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]propanoate is sourced from PubChem (CID 54566522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).