2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C21H22N2O4 — CID 3908991

IUPAC2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCc1ccc(OCCOC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H22N2O4/c1-14(2)23-20(24)18-7-5-4-6-17(18)19(22-23)21(25)27-13-12-26-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyGHHJHHHGSWTHRI-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.52
Rot. Bonds6

About 2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 3908991) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID3908991
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCc1ccc(OCCOC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H22N2O4/c1-14(2)23-20(24)18-7-5-4-6-17(18)19(22-23)21(25)27-13-12-26-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyGHHJHHHGSWTHRI-UHFFFAOYSA-N
XLogP3.52
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325633
2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795464
2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 87044428
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46461819
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46818084
N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78797116
2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898318
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 5027890
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78770446
(3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 86953820

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 3908991) is 2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is Cc1ccc(OCCOC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is GHHJHHHGSWTHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(2)23-20(24)18-7-5-4-6-17(18)19(22-23)21(25)27-13-12-26-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 3908991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).