ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate

C15H12BrF3N2O3 — CID 162732013

IUPACethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate
SMILESC=C(c1nn(CC(=O)OCC)c(=O)c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C15H12BrF3N2O3/c1-3-24-12(22)7-21-14(23)10-5-4-9(16)6-11(10)13(20-21)8(2)15(17,18)19/h4-6H,2-3,7H2,1H3
InChIKeyNXFSCOASNKFJBR-UHFFFAOYSA-N
MW405.17 g/mol
LogP3.30
Rot. Bonds4

About ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate

ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate (PubChem CID 162732013) has the molecular formula C15H12BrF3N2O3 and a molecular weight of 405.17 g/mol. Its IUPAC name is ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate
PubChem CID162732013
Molecular FormulaC15H12BrF3N2O3
Molecular Weight405.17 g/mol
Exact Mass404.00
IUPAC Nameethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate
SMILESC=C(c1nn(CC(=O)OCC)c(=O)c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C15H12BrF3N2O3/c1-3-24-12(22)7-21-14(23)10-5-4-9(16)6-11(10)13(20-21)8(2)15(17,18)19/h4-6H,2-3,7H2,1H3
InChIKeyNXFSCOASNKFJBR-UHFFFAOYSA-N
XLogP3.30
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.17
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-bromo-6-(1-fluorocyclopropyl)-1-oxophthalazin-2-yl]acetate
CID 162364102
ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate
CID 130322770
ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162363988
methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate
CID 170368741
ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162364127
methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate
CID 162731918
ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate
CID 166454588
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate
CID 75123935
ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 68745175
ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1291119
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate
CID 162363975

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate (CID 162732013) is ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate is C=C(c1nn(CC(=O)OCC)c(=O)c2ccc(Br)cc12)C(F)(F)F.
What is the InChIKey of ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate?
The InChIKey is NXFSCOASNKFJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2O3/c1-3-24-12(22)7-21-14(23)10-5-4-9(16)6-11(10)13(20-21)8(2)15(17,18)19/h4-6H,2-3,7H2,1H3.
What are the key properties of ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate?
ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate has a molecular weight of 405.17 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate is sourced from PubChem (CID 162732013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).