ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate

C19H18N2O3 — CID 723947

IUPACethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H18N2O3/c1-3-24-17(22)12-21-19(23)16-7-5-4-6-15(16)18(20-21)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3
InChIKeyCPUVANRFIUTGGF-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.94
Rot. Bonds4

About ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate

ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate (PubChem CID 723947) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate
PubChem CID723947
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Nameethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H18N2O3/c1-3-24-17(22)12-21-19(23)16-7-5-4-6-15(16)18(20-21)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3
InChIKeyCPUVANRFIUTGGF-UHFFFAOYSA-N
XLogP2.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 646907
CID 646907
CID 819380
CID 819380
CID 65624
CID 65624
CID 895376
CID 895376
CID 819382
CID 819382
CID 714735
CID 714735
CID 752670
CID 752670
CID 752678
CID 752678
CID 1290998
CID 1290998
CID 1957894
CID 1957894
CID 3155239
CID 3155239
CID 3473975
CID 3473975

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate (CID 723947) is ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O.
What is the InChIKey of ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate?
The InChIKey is CPUVANRFIUTGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-3-24-17(22)12-21-19(23)16-7-5-4-6-15(16)18(20-21)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate?
ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate has a molecular weight of 322.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetate is sourced from PubChem (CID 723947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).