N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide

C20H18ClFN4O2 — CID 8826529

IUPACN-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N/N=C(/C)c2ccc(F)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H18ClFN4O2/c1-3-10-26-20(28)16-7-5-4-6-15(16)18(25-26)19(27)24-23-12(2)14-9-8-13(22)11-17(14)21/h4-9,11H,3,10H2,1-2H3,(H,24,27)/b23-12-
InChIKeyQTLOJIBXHSTOLH-FMCGGJTJSA-N
MW400.84 g/mol
LogP3.75
Rot. Bonds5

About N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide

N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 8826529) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID8826529
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC NameN-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N/N=C(/C)c2ccc(F)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H18ClFN4O2/c1-3-10-26-20(28)16-7-5-4-6-15(16)18(25-26)19(27)24-23-12(2)14-9-8-13(22)11-17(14)21/h4-9,11H,3,10H2,1-2H3,(H,24,27)/b23-12-
InChIKeyQTLOJIBXHSTOLH-FMCGGJTJSA-N
XLogP3.75
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465179
N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811422
3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9466306
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462970
3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 16555980
3-butyl-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9466295
3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9232844
3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135749640
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129
3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9151712
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811413
3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 3902222

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide (CID 8826529) is N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)N/N=C(/C)c2ccc(F)cc2Cl)c2ccccc2c1=O.
What is the InChIKey of N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is QTLOJIBXHSTOLH-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-3-10-26-20(28)16-7-5-4-6-15(16)18(25-26)19(27)24-23-12(2)14-9-8-13(22)11-17(14)21/h4-9,11H,3,10H2,1-2H3,(H,24,27)/b23-12-.
What are the key properties of N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 400.84 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 8826529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).