ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate

C19H18N2O3 — CID 872300

IUPACethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate
SMILESCCOC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C19H18N2O3/c1-2-24-18(22)12-17-15-10-6-7-11-16(15)19(23)21(20-17)13-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyUOHKUFJXSXPMQC-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate

ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate (PubChem CID 872300) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate
PubChem CID872300
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Nameethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate
SMILESCCOC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C19H18N2O3/c1-2-24-18(22)12-17-15-10-6-7-11-16(15)19(23)21(20-17)13-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyUOHKUFJXSXPMQC-UHFFFAOYSA-N
XLogP2.55
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Benzyl-1-oxophthalazin-2(1H)-yl)acetic acid
CID 646907
Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 348622
2-Methyl-4-(phenylmethyl)phthalazin-1-one
CID 619552
Ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
(1-Oxo-4-phenyl-2(1H)-phthalazinyl)acetic acid
CID 819382
3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
2-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid
CID 706524
Talastine
CID 65624
(4-Methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2429100
3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide
CID 8778606
Ethyl 2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 697435
Methyl 4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 943623

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate (CID 872300) is ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate is CCOC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is UOHKUFJXSXPMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-2-24-18(22)12-17-15-10-6-7-11-16(15)19(23)21(20-17)13-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate?
ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 322.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 872300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).