3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate

C19H17N2O4- — CID 2460332

IUPAC3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(C)c(OCCn2nc(C(=O)[O-])c3ccccc3c2=O)c1
InChIInChI=1S/C19H18N2O4/c1-12-7-8-13(2)16(11-12)25-10-9-21-18(22)15-6-4-3-5-14(15)17(20-21)19(23)24/h3-8,11H,9-10H2,1-2H3,(H,23,24)/p-1
InChIKeyQIYPLSSWYHRAHT-UHFFFAOYSA-M
MW337.36 g/mol
LogP1.46
Rot. Bonds5

About 3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate

3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2460332) has the molecular formula C19H17N2O4- and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2460332
Molecular FormulaC19H17N2O4-
Molecular Weight337.36 g/mol
Exact Mass337.12
IUPAC Name3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(C)c(OCCn2nc(C(=O)[O-])c3ccccc3c2=O)c1
InChIInChI=1S/C19H18N2O4/c1-12-7-8-13(2)16(11-12)25-10-9-21-18(22)15-6-4-3-5-14(15)17(20-21)19(23)24/h3-8,11H,9-10H2,1-2H3,(H,23,24)/p-1
InChIKeyQIYPLSSWYHRAHT-UHFFFAOYSA-M
XLogP1.46
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
CID 7870157
3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2079781
3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2495136
3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate
CID 2477469
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62054182
3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 2662201
2-[2-(2,5-dimethylphenoxy)ethyl]-5-methylpyridazin-3-one
CID 154754926
3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130
2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
CID 46536203
1-[2-(2,5-dimethylphenoxy)ethyl]benzotriazole
CID 6490952
4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid
CID 106453859

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate (CID 2460332) is 3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate is Cc1ccc(C)c(OCCn2nc(C(=O)[O-])c3ccccc3c2=O)c1.
What is the InChIKey of 3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is QIYPLSSWYHRAHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N2O4/c1-12-7-8-13(2)16(11-12)25-10-9-21-18(22)15-6-4-3-5-14(15)17(20-21)19(23)24/h3-8,11H,9-10H2,1-2H3,(H,23,24)/p-1.
What are the key properties of 3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate?
3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 337.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2460332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).