[2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate

C25H25N3O3 — CID 141350839

IUPAC[2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc[nH]c2)cccc1-n1ncc2cc(C(C)(C)C)ccc2c1=O
InChIInChI=1S/C25H25N3O3/c1-16(29)31-15-22-20(17-10-11-26-13-17)6-5-7-23(22)28-24(30)21-9-8-19(25(2,3)4)12-18(21)14-27-28/h5-14,26H,15H2,1-4H3
InChIKeyXDWJNQGLWKJRHS-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.74
Rot. Bonds4

About [2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate

[2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate (PubChem CID 141350839) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate
PubChem CID141350839
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name[2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc[nH]c2)cccc1-n1ncc2cc(C(C)(C)C)ccc2c1=O
InChIInChI=1S/C25H25N3O3/c1-16(29)31-15-22-20(17-10-11-26-13-17)6-5-7-23(22)28-24(30)21-9-8-19(25(2,3)4)12-18(21)14-27-28/h5-14,26H,15H2,1-4H3
InChIKeyXDWJNQGLWKJRHS-UHFFFAOYSA-N
XLogP4.74
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate (CID 141350839) is [2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cc[nH]c2)cccc1-n1ncc2cc(C(C)(C)C)ccc2c1=O.
What is the InChIKey of [2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate?
The InChIKey is XDWJNQGLWKJRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-16(29)31-15-22-20(17-10-11-26-13-17)6-5-7-23(22)28-24(30)21-9-8-19(25(2,3)4)12-18(21)14-27-28/h5-14,26H,15H2,1-4H3.
What are the key properties of [2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate?
[2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate has a molecular weight of 415.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate is sourced from PubChem (CID 141350839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).