ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate

C20H19N3O4 — CID 1081067

IUPACethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H19N3O4/c1-3-27-20(26)14-8-10-15(11-9-14)21-18(24)12-23-19(25)17-7-5-4-6-16(17)13(2)22-23/h4-11H,3,12H2,1-2H3,(H,21,24)
InChIKeyOXYVPOBKFYKWPJ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.52
Rot. Bonds5

About ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate

ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate (PubChem CID 1081067) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate
PubChem CID1081067
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Nameethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H19N3O4/c1-3-27-20(26)14-8-10-15(11-9-14)21-18(24)12-23-19(25)17-7-5-4-6-16(17)13(2)22-23/h4-11H,3,12H2,1-2H3,(H,21,24)
InChIKeyOXYVPOBKFYKWPJ-UHFFFAOYSA-N
XLogP2.52
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 689910
CID 689910
CID 10452194
CID 10452194
CID 1915327
CID 1915327
CID 2969765
CID 2969765
CID 589347
CID 589347
CID 599715
CID 599715
CID 600165
CID 600165
CID 4027768
CID 4027768
CID 4281974
CID 4281974
CID 28148
CID 28148
CID 799677
CID 799677
CID 799768
CID 799768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate (CID 1081067) is ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate?
The InChIKey is OXYVPOBKFYKWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-3-27-20(26)14-8-10-15(11-9-14)21-18(24)12-23-19(25)17-7-5-4-6-16(17)13(2)22-23/h4-11H,3,12H2,1-2H3,(H,21,24).
What are the key properties of ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate has a molecular weight of 365.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1081067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).