3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide

C25H19ClN4O4 — CID 24636781

IUPAC3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)C1Cc2cc(Cl)ccc2O1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H19ClN4O4/c26-17-10-11-20-16(12-17)13-21(34-20)23(31)27-28-24(32)22-18-8-4-5-9-19(18)25(33)30(29-22)14-15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,27,31)(H,28,32)
InChIKeyVXTIPULMERLOAJ-UHFFFAOYSA-N
MW474.90 g/mol
LogP2.86
Rot. Bonds4

About 3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide

3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide (PubChem CID 24636781) has the molecular formula C25H19ClN4O4 and a molecular weight of 474.90 g/mol. Its IUPAC name is 3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
PubChem CID24636781
Molecular FormulaC25H19ClN4O4
Molecular Weight474.90 g/mol
Exact Mass474.11
IUPAC Name3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)C1Cc2cc(Cl)ccc2O1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H19ClN4O4/c26-17-10-11-20-16(12-17)13-21(34-20)23(31)27-28-24(32)22-18-8-4-5-9-19(18)25(33)30(29-22)14-15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,27,31)(H,28,32)
InChIKeyVXTIPULMERLOAJ-UHFFFAOYSA-N
XLogP2.86
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 42907780
5-chloro-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 46554488
N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide
CID 34057526
(2S)-N'-(2,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 9087960
(2S)-5-chloro-N'-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 94104892
N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24636769
3-benzyl-4-oxo-N'-(2-oxochromene-3-carbonyl)phthalazine-1-carbohydrazide
CID 4995460
3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide
CID 25435249
3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 16555980
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of 3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide (CID 24636781) is 3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for 3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for 3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide is O=C(NNC(=O)C1Cc2cc(Cl)ccc2O1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The InChIKey is VXTIPULMERLOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O4/c26-17-10-11-20-16(12-17)13-21(34-20)23(31)27-28-24(32)22-18-8-4-5-9-19(18)25(33)30(29-22)14-15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,27,31)(H,28,32).
What are the key properties of 3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide?
3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide has a molecular weight of 474.90 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 24636781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).