2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

C19H18N2O4 — CID 7251291

IUPAC2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1cccc(OCCOC(=O)Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C19H18N2O4/c1-13-5-4-6-14(11-13)24-9-10-25-18(22)12-17-15-7-2-3-8-16(15)19(23)21-20-17/h2-8,11H,9-10,12H2,1H3,(H,21,23)
InChIKeyFPKPJVGWWPXUIR-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.40
Rot. Bonds6

About 2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7251291) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7251291
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1cccc(OCCOC(=O)Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C19H18N2O4/c1-13-5-4-6-14(11-13)24-9-10-25-18(22)12-17-15-7-2-3-8-16(15)19(23)21-20-17/h2-8,11H,9-10,12H2,1H3,(H,21,23)
InChIKeyFPKPJVGWWPXUIR-UHFFFAOYSA-N
XLogP2.40
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251465
(2,6-dichlorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2466498
propyl 2-(3-methylphenoxy)acetate
CID 78907736
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7542347
2-(3-methylphenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2431953
dibenzofuran-2-yl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 31304362
[(1R)-1-phenylethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789600
(2-chloro-6-fluorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251468
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 98587106

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7251291) is 2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is Cc1cccc(OCCOC(=O)Cc2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is FPKPJVGWWPXUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13-5-4-6-14(11-13)24-9-10-25-18(22)12-17-15-7-2-3-8-16(15)19(23)21-20-17/h2-8,11H,9-10,12H2,1H3,(H,21,23).
What are the key properties of 2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 338.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7251291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).