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

C19H18N2O3 — CID 904181

IUPACethyl 2-(4-benzyl-1-oxophthalazin-2-yl)acetate
SMILESCCOC(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C19H18N2O3/c1-2-24-18(22)13-21-19(23)16-11-7-6-10-15(16)17(20-21)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyNRKXYXVCYASMBK-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.55
Rot. Bonds5

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

ethyl 2-(4-benzyl-1-oxophthalazin-2-yl)acetate (PubChem CID 904181) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 2-(4-benzyl-1-oxophthalazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-benzyl-1-oxophthalazin-2-yl)acetate
PubChem CID904181
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Nameethyl 2-(4-benzyl-1-oxophthalazin-2-yl)acetate
SMILESCCOC(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C19H18N2O3/c1-2-24-18(22)13-21-19(23)16-11-7-6-10-15(16)17(20-21)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyNRKXYXVCYASMBK-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

(1-Oxo-2(1H)-phthalazinyl)acetic acid
CID 977525
(4-Benzyl-1-oxophthalazin-2(1H)-yl)acetic acid
CID 646907
2-(4-Methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid
CID 819380
2-Methyl-4-(phenylmethyl)phthalazin-1-one
CID 619552
4-methyl-2-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)phthalazin-1(2H)-one
CID 709326
Ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
(1-Oxo-4-phenyl-2(1H)-phthalazinyl)acetic acid
CID 819382
Talastine
CID 65624
4-(5-Morpholin-4-yl-pentyl)-2H-phthalazin-1-one
CID 44403402
4-(4-Morpholin-4-yl-butyl)-2H-phthalazin-1-one
CID 44403404
N-Methyl-2-(1-oxo-4-p-tolyl-1H-phthalazin-2-yl)-acetamide
CID 714735
3-[4-(4-methylphenyl)-1-oxophthalazin-2(1H)-yl]propanamide
CID 752678

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzyl-1-oxophthalazin-2-yl)acetate?
The IUPAC name of ethyl 2-(4-benzyl-1-oxophthalazin-2-yl)acetate (CID 904181) is ethyl 2-(4-benzyl-1-oxophthalazin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4-benzyl-1-oxophthalazin-2-yl)acetate?
The canonical SMILES for ethyl 2-(4-benzyl-1-oxophthalazin-2-yl)acetate is CCOC(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of ethyl 2-(4-benzyl-1-oxophthalazin-2-yl)acetate?
The InChIKey is NRKXYXVCYASMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-2-24-18(22)13-21-19(23)16-11-7-6-10-15(16)17(20-21)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 2-(4-benzyl-1-oxophthalazin-2-yl)acetate?
ethyl 2-(4-benzyl-1-oxophthalazin-2-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-(4-benzyl-1-oxophthalazin-2-yl)acetate is sourced from PubChem (CID 904181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).