4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one

C21H22N2O2 — CID 18732276

IUPAC4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one
SMILESCCC1(C)Cc2c(-c3nn(C)c(=O)c4ccccc34)ccc(C)c2O1
InChIInChI=1S/C21H22N2O2/c1-5-21(3)12-17-15(11-10-13(2)19(17)25-21)18-14-8-6-7-9-16(14)20(24)23(4)22-18/h6-11H,5,12H2,1-4H3
InChIKeyWVCZFTKAEBARCU-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.01
Rot. Bonds2

About 4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one

4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one (PubChem CID 18732276) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one
PubChem CID18732276
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one
SMILESCCC1(C)Cc2c(-c3nn(C)c(=O)c4ccccc34)ccc(C)c2O1
InChIInChI=1S/C21H22N2O2/c1-5-21(3)12-17-15(11-10-13(2)19(17)25-21)18-14-8-6-7-9-16(14)20(24)23(4)22-18/h6-11H,5,12H2,1-4H3
InChIKeyWVCZFTKAEBARCU-UHFFFAOYSA-N
XLogP4.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one?
The IUPAC name of 4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one (CID 18732276) is 4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one.
What is the SMILES notation for 4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one?
The canonical SMILES for 4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one is CCC1(C)Cc2c(-c3nn(C)c(=O)c4ccccc34)ccc(C)c2O1.
What is the InChIKey of 4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one?
The InChIKey is WVCZFTKAEBARCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-5-21(3)12-17-15(11-10-13(2)19(17)25-21)18-14-8-6-7-9-16(14)20(24)23(4)22-18/h6-11H,5,12H2,1-4H3.
What are the key properties of 4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one?
4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one has a molecular weight of 334.42 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-2,7-dimethyl-3H-1-benzofuran-4-yl)-2-methylphthalazin-1-one is sourced from PubChem (CID 18732276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).