2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C20H18Cl2N2O4 — CID 46795464

IUPAC2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCCOc2c(Cl)cccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H18Cl2N2O4/c1-12(2)24-19(25)14-7-4-3-6-13(14)17(23-24)20(26)28-11-10-27-18-15(21)8-5-9-16(18)22/h3-9,12H,10-11H2,1-2H3
InChIKeySKNVIKXOPHYDNK-UHFFFAOYSA-N
MW421.28 g/mol
LogP4.52
Rot. Bonds6

About 2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 46795464) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID46795464
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Name2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCCOc2c(Cl)cccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H18Cl2N2O4/c1-12(2)24-19(25)14-7-4-3-6-13(14)17(23-24)20(26)28-11-10-27-18-15(21)8-5-9-16(18)22/h3-9,12H,10-11H2,1-2H3
InChIKeySKNVIKXOPHYDNK-UHFFFAOYSA-N
XLogP4.52
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.52
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-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3908991
2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325633
2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 87044428
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3954046
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534802
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795320
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3918008
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 5027890
[2-(4-hydroxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46648248
(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-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 46795464) is 2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for 2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for 2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OCCOc2c(Cl)cccc2Cl)c2ccccc2c1=O.
What is the InChIKey of 2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is SKNVIKXOPHYDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c1-12(2)24-19(25)14-7-4-3-6-13(14)17(23-24)20(26)28-11-10-27-18-15(21)8-5-9-16(18)22/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 421.28 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 46795464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).