4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione

C22H17N3O5 — CID 19104999

IUPAC4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione
SMILESO=C(CCOc1cnn(Cc2ccccc2)c(=O)c1)c1cccc2c1C(=O)NC2=O
InChIInChI=1S/C22H17N3O5/c26-18(16-7-4-8-17-20(16)22(29)24-21(17)28)9-10-30-15-11-19(27)25(23-12-15)13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,24,28,29)
InChIKeySFLRWQPWDJWXSD-UHFFFAOYSA-N
MW403.39 g/mol
LogP1.83
Rot. Bonds7

About 4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione

4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione (PubChem CID 19104999) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione
PubChem CID19104999
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione
SMILESO=C(CCOc1cnn(Cc2ccccc2)c(=O)c1)c1cccc2c1C(=O)NC2=O
InChIInChI=1S/C22H17N3O5/c26-18(16-7-4-8-17-20(16)22(29)24-21(17)28)9-10-30-15-11-19(27)25(23-12-15)13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,24,28,29)
InChIKeySFLRWQPWDJWXSD-UHFFFAOYSA-N
XLogP1.83
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(2-aminoethoxy)-2-[(3-chlorophenyl)methyl]pyridazin-3-one
CID 103222750
5-(2-aminopropoxy)-2-benzylpyridazin-3-one
CID 103223013
5-(3-aminopropoxy)-2-[(3-hydroxyphenyl)methyl]pyridazin-3-one
CID 103223183
5-(2-aminoethoxy)-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 103222846
5-(3-aminopropoxy)-2-[[4-(hydroxymethyl)phenyl]methyl]pyridazin-3-one
CID 103223290
4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione
CID 139822476
2-benzyl-5-phenylpyridazin-3-one
CID 71418083
phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate
CID 24750057
ethyl 1-benzyl-6-oxopyridazine-4-carboxylate
CID 118938057
dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
CID 24748773
1-(2-chlorophenyl)-3-phenoxypropan-1-one
CID 61029805
5-(2-aminoethoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one
CID 103222695

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione?
The IUPAC name of 4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione (CID 19104999) is 4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione?
The canonical SMILES for 4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione is O=C(CCOc1cnn(Cc2ccccc2)c(=O)c1)c1cccc2c1C(=O)NC2=O.
What is the InChIKey of 4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione?
The InChIKey is SFLRWQPWDJWXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c26-18(16-7-4-8-17-20(16)22(29)24-21(17)28)9-10-30-15-11-19(27)25(23-12-15)13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,24,28,29).
What are the key properties of 4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione?
4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione has a molecular weight of 403.39 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzyl-6-oxopyridazin-4-yl)oxypropanoyl]isoindole-1,3-dione is sourced from PubChem (CID 19104999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).