2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate

C21H21N2O3- — CID 7100245

IUPAC2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate
SMILESCC(C)(C)c1ccc(Cn2nc(CC(=O)[O-])c3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)15-10-8-14(9-11-15)13-23-20(26)17-7-5-4-6-16(17)18(22-23)12-19(24)25/h4-11H,12-13H2,1-3H3,(H,24,25)/p-1
InChIKeyQVYLMGHNOUKUDL-UHFFFAOYSA-M
MW349.41 g/mol
LogP2.03
Rot. Bonds4

About 2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate

2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate (PubChem CID 7100245) has the molecular formula C21H21N2O3- and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate.

Molecular Properties

Compound Name2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate
PubChem CID7100245
Molecular FormulaC21H21N2O3-
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate
SMILESCC(C)(C)c1ccc(Cn2nc(CC(=O)[O-])c3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)15-10-8-14(9-11-15)13-23-20(26)17-7-5-4-6-16(17)18(22-23)12-19(24)25/h4-11H,12-13H2,1-3H3,(H,24,25)/p-1
InChIKeyQVYLMGHNOUKUDL-UHFFFAOYSA-M
XLogP2.03
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-benzyl-4-oxophthalazin-1-yl)acetate
CID 6944489
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium
CID 158668690
2-(4-ethyl-1-oxophthalazin-2-yl)acetate
CID 6946724
3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2088516
ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one
CID 166444012
ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
CID 14519538
2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 14810788
2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 147712250
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
CID 1613
2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one
CID 21106550
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate
CID 95921852

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate?
The IUPAC name of 2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate (CID 7100245) is 2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate.
What is the SMILES notation for 2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate?
The canonical SMILES for 2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate is CC(C)(C)c1ccc(Cn2nc(CC(=O)[O-])c3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate?
The InChIKey is QVYLMGHNOUKUDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,3)15-10-8-14(9-11-15)13-23-20(26)17-7-5-4-6-16(17)18(22-23)12-19(24)25/h4-11H,12-13H2,1-3H3,(H,24,25)/p-1.
What are the key properties of 2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate?
2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate has a molecular weight of 349.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate is sourced from PubChem (CID 7100245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).