[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C20H16Cl2N2O4 — CID 42966054

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H16Cl2N2O4/c1-2-9-24-19(26)14-6-4-3-5-13(14)18(23-24)20(27)28-11-17(25)15-8-7-12(21)10-16(15)22/h3-8,10H,2,9,11H2,1H3
InChIKeyHTTAMEDSMOCGGH-UHFFFAOYSA-N
MW419.26 g/mol
LogP4.15
Rot. Bonds6

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 42966054) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID42966054
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H16Cl2N2O4/c1-2-9-24-19(26)14-6-4-3-5-13(14)18(23-24)20(27)28-11-17(25)15-8-7-12(21)10-16(15)22/h3-8,10H,2,9,11H2,1H3
InChIKeyHTTAMEDSMOCGGH-UHFFFAOYSA-N
XLogP4.15
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502559
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3906073
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 46814496
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502473
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16958471
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680401
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 41077523

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 42966054) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c2ccccc2c1=O.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is HTTAMEDSMOCGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c1-2-9-24-19(26)14-6-4-3-5-13(14)18(23-24)20(27)28-11-17(25)15-8-7-12(21)10-16(15)22/h3-8,10H,2,9,11H2,1H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 419.26 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 42966054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).