3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide

C24H18Cl2N4O2 — CID 16555980

IUPAC3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESC/C(=N\NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H18Cl2N4O2/c1-15(20-13-17(25)11-12-21(20)26)27-28-23(31)22-18-9-5-6-10-19(18)24(32)30(29-22)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,28,31)/b27-15+
InChIKeyVGGXIRCLQRSKRP-JFLMPSFJSA-N
MW465.34 g/mol
LogP4.91
Rot. Bonds5

About 3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 16555980) has the molecular formula C24H18Cl2N4O2 and a molecular weight of 465.34 g/mol. Its IUPAC name is 3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID16555980
Molecular FormulaC24H18Cl2N4O2
Molecular Weight465.34 g/mol
Exact Mass464.08
IUPAC Name3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESC/C(=N\NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H18Cl2N4O2/c1-15(20-13-17(25)11-12-21(20)26)27-28-23(31)22-18-9-5-6-10-19(18)24(32)30(29-22)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,28,31)/b27-15+
InChIKeyVGGXIRCLQRSKRP-JFLMPSFJSA-N
XLogP4.91
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.91
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

3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 3902222
N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 4203071
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462970
N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 8826529
3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide
CID 9175069
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465179
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 46804448
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441
N-(1,3-diphenylpropan-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 18271120
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
CID 39170985

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide (CID 16555980) is 3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide is C/C(=N\NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is VGGXIRCLQRSKRP-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H18Cl2N4O2/c1-15(20-13-17(25)11-12-21(20)26)27-28-23(31)22-18-9-5-6-10-19(18)24(32)30(29-22)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,28,31)/b27-15+.
What are the key properties of 3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 465.34 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 16555980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).