pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate

C21H27N3O4 — CID 70393050

IUPACpentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate
SMILESCCCCCOC(=O)C(=O)/N=c1\cnn(-c2ccccc2)c(OCCCC)c1
InChIInChI=1S/C21H27N3O4/c1-3-5-10-14-28-21(26)20(25)23-17-15-19(27-13-6-4-2)24(22-16-17)18-11-8-7-9-12-18/h7-9,11-12,15-16H,3-6,10,13-14H2,1-2H3/b23-17-
InChIKeyLWPINCSRJNILNE-QJOMJCCJSA-N
MW385.46 g/mol
LogP3.21
Rot. Bonds9

About pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate

pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate (PubChem CID 70393050) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate.

Molecular Properties

Compound Namepentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate
PubChem CID70393050
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namepentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate
SMILESCCCCCOC(=O)C(=O)/N=c1\cnn(-c2ccccc2)c(OCCCC)c1
InChIInChI=1S/C21H27N3O4/c1-3-5-10-14-28-21(26)20(25)23-17-15-19(27-13-6-4-2)24(22-16-17)18-11-8-7-9-12-18/h7-9,11-12,15-16H,3-6,10,13-14H2,1-2H3/b23-17-
InChIKeyLWPINCSRJNILNE-QJOMJCCJSA-N
XLogP3.21
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate?
The IUPAC name of pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate (CID 70393050) is pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate.
What is the SMILES notation for pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate?
The canonical SMILES for pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate is CCCCCOC(=O)C(=O)/N=c1\cnn(-c2ccccc2)c(OCCCC)c1.
What is the InChIKey of pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate?
The InChIKey is LWPINCSRJNILNE-QJOMJCCJSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-5-10-14-28-21(26)20(25)23-17-15-19(27-13-6-4-2)24(22-16-17)18-11-8-7-9-12-18/h7-9,11-12,15-16H,3-6,10,13-14H2,1-2H3/b23-17-.
What are the key properties of pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate?
pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate has a molecular weight of 385.46 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate is sourced from PubChem (CID 70393050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).