3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid

C19H15BrN2O4 — CID 2079093

IUPAC3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(CCCn1nc(C(=O)O)c2ccccc2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O4/c20-13-9-7-12(8-10-13)16(23)6-3-11-22-18(24)15-5-2-1-4-14(15)17(21-22)19(25)26/h1-2,4-5,7-10H,3,6,11H2,(H,25,26)
InChIKeyKSQFUHVTOXRSKV-UHFFFAOYSA-N
MW415.24 g/mol
LogP3.52
Rot. Bonds6

About 3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid

3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2079093) has the molecular formula C19H15BrN2O4 and a molecular weight of 415.24 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2079093
Molecular FormulaC19H15BrN2O4
Molecular Weight415.24 g/mol
Exact Mass414.02
IUPAC Name3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(CCCn1nc(C(=O)O)c2ccccc2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O4/c20-13-9-7-12(8-10-13)16(23)6-3-11-22-18(24)15-5-2-1-4-14(15)17(21-22)19(25)26/h1-2,4-5,7-10H,3,6,11H2,(H,25,26)
InChIKeyKSQFUHVTOXRSKV-UHFFFAOYSA-N
XLogP3.52
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid
CID 63191282
3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543603
3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 43565119
4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid
CID 106453859
4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid
CID 2685750
1-(4-bromophenyl)-4-(3,4,5-trimethylpyrazol-1-yl)butan-1-one
CID 61236647
4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one
CID 103098804
4-(4-bromophenyl)-2-phenacylphthalazin-1-one
CID 22333327
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2495136
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid (CID 2079093) is 3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid is O=C(CCCn1nc(C(=O)O)c2ccccc2c1=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is KSQFUHVTOXRSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O4/c20-13-9-7-12(8-10-13)16(23)6-3-11-22-18(24)15-5-2-1-4-14(15)17(21-22)19(25)26/h1-2,4-5,7-10H,3,6,11H2,(H,25,26).
What are the key properties of 3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid?
3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 415.24 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2079093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).