methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate

C18H19ClN2O3 — CID 123694731

IUPACmethyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C18H19ClN2O3/c1-18(2,3)21-16(22)15(19)14(11-20-21)10-7-12-5-8-13(9-6-12)17(23)24-4/h5-11H,1-4H3
InChIKeyOWYYNTBCGSXPNK-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.61
Rot. Bonds3

About methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate

methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate (PubChem CID 123694731) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate
PubChem CID123694731
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Namemethyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C18H19ClN2O3/c1-18(2,3)21-16(22)15(19)14(11-20-21)10-7-12-5-8-13(9-6-12)17(23)24-4/h5-11H,1-4H3
InChIKeyOWYYNTBCGSXPNK-UHFFFAOYSA-N
XLogP3.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate with MolForge

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Related Compounds

4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
CID 177400447
2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one
CID 54686946
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
CID 5468975
2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one
CID 144572021
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
methyl 4-[(E)-2-(1-methylimidazol-2-yl)ethenyl]benzoate
CID 67046521
methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate
CID 140557843

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate?
The IUPAC name of methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate (CID 123694731) is methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate is COC(=O)c1ccc(C=Cc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate?
The InChIKey is OWYYNTBCGSXPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-18(2,3)21-16(22)15(19)14(11-20-21)10-7-12-5-8-13(9-6-12)17(23)24-4/h5-11H,1-4H3.
What are the key properties of methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate?
methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate has a molecular weight of 346.81 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)ethenyl]benzoate is sourced from PubChem (CID 123694731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).