ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate

C25H27N3O5 — CID 18579873

IUPACethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCCCc1ccc(NC(=O)COc2cc(=O)n(-c3ccccc3)nc2C(=O)OCC)cc1
InChIInChI=1S/C25H27N3O5/c1-3-5-9-18-12-14-19(15-13-18)26-22(29)17-33-21-16-23(30)28(20-10-7-6-8-11-20)27-24(21)25(31)32-4-2/h6-8,10-16H,3-5,9,17H2,1-2H3,(H,26,29)
InChIKeyCKXCIJWBCNPTIO-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.77
Rot. Bonds10

About ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate

ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 18579873) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID18579873
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Nameethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCCCc1ccc(NC(=O)COc2cc(=O)n(-c3ccccc3)nc2C(=O)OCC)cc1
InChIInChI=1S/C25H27N3O5/c1-3-5-9-18-12-14-19(15-13-18)26-22(29)17-33-21-16-23(30)28(20-10-7-6-8-11-20)27-24(21)25(31)32-4-2/h6-8,10-16H,3-5,9,17H2,1-2H3,(H,26,29)
InChIKeyCKXCIJWBCNPTIO-UHFFFAOYSA-N
XLogP3.77
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822
ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579764
ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579919
ethyl 4-[2-(3-acetamidoanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579815
ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579858
ethyl 1-(2-chlorophenyl)-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579828
ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 7588551
ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750346
ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579908
ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993138
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304
ethyl 4-[2-(2-ethoxyanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579804

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate (CID 18579873) is ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate is CCCCc1ccc(NC(=O)COc2cc(=O)n(-c3ccccc3)nc2C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is CKXCIJWBCNPTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-3-5-9-18-12-14-19(15-13-18)26-22(29)17-33-21-16-23(30)28(20-10-7-6-8-11-20)27-24(21)25(31)32-4-2/h6-8,10-16H,3-5,9,17H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 18579873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).