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

C21H18BrFN2O4 — CID 54189022

IUPACethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C21H18BrFN2O4/c1-2-29-20(27)11-15(26)10-19-16-5-3-4-6-17(16)21(28)25(24-19)12-13-7-8-14(22)9-18(13)23/h3-9H,2,10-12H2,1H3
InChIKeyPHENJNHRGSVKHG-UHFFFAOYSA-N
MW461.29 g/mol
LogP3.41
Rot. Bonds7

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

ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate (PubChem CID 54189022) has the molecular formula C21H18BrFN2O4 and a molecular weight of 461.29 g/mol. Its IUPAC name is ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate
PubChem CID54189022
Molecular FormulaC21H18BrFN2O4
Molecular Weight461.29 g/mol
Exact Mass460.04
IUPAC Nameethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C21H18BrFN2O4/c1-2-29-20(27)11-15(26)10-19-16-5-3-4-6-17(16)21(28)25(24-19)12-13-7-8-14(22)9-18(13)23/h3-9H,2,10-12H2,1H3
InChIKeyPHENJNHRGSVKHG-UHFFFAOYSA-N
XLogP3.41
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
CID 45140509
ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate
CID 15669764
ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
CID 11134548
ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
CID 14519538
ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
CID 2779137
N-(4-bromo-2-fluorophenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 5077744
ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 793412
ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate
CID 14810695
2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid
CID 57101271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate (CID 54189022) is ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate is CCOC(=O)CC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12.
What is the InChIKey of ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate?
The InChIKey is PHENJNHRGSVKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O4/c1-2-29-20(27)11-15(26)10-19-16-5-3-4-6-17(16)21(28)25(24-19)12-13-7-8-14(22)9-18(13)23/h3-9H,2,10-12H2,1H3.
What are the key properties of ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate?
ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate has a molecular weight of 461.29 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate is sourced from PubChem (CID 54189022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).