methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate

C21H21N3O5 — CID 121048641

IUPACmethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate
SMILESCOCCn1nc(CNC(=O)c2ccccc2C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O5/c1-28-12-11-24-20(26)16-9-5-3-7-14(16)18(23-24)13-22-19(25)15-8-4-6-10-17(15)21(27)29-2/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyOLBXOIJRZJMCLS-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.76
Rot. Bonds7

About methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate

methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate (PubChem CID 121048641) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate
PubChem CID121048641
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namemethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate
SMILESCOCCn1nc(CNC(=O)c2ccccc2C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O5/c1-28-12-11-24-20(26)16-9-5-3-7-14(16)18(23-24)13-22-19(25)15-8-4-6-10-17(15)21(27)29-2/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyOLBXOIJRZJMCLS-UHFFFAOYSA-N
XLogP1.76
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate with MolForge

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Related Compounds

N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-methylpropanamide
CID 121048510
1-benzyl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048741
5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide
CID 121048573
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]furan-2-carboxamide
CID 121048633
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]cyclopropanecarboxamide
CID 121048517
ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate
CID 121048529
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121048595
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-oxo-4-phenylbutanamide
CID 121048455
1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048755
3-(dimethylamino)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide
CID 121048691
2-(1,2-benzoxazol-3-yl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide
CID 121048484
1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea
CID 121048443

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate?
The IUPAC name of methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate (CID 121048641) is methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate?
The canonical SMILES for methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate is COCCn1nc(CNC(=O)c2ccccc2C(=O)OC)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate?
The InChIKey is OLBXOIJRZJMCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-28-12-11-24-20(26)16-9-5-3-7-14(16)18(23-24)13-22-19(25)15-8-4-6-10-17(15)21(27)29-2/h3-10H,11-13H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate?
methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate has a molecular weight of 395.42 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate is sourced from PubChem (CID 121048641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).