ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one

C29H36N2O5 — CID 160924036

IUPACethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one
SMILESCCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.COCCCC(=O)Cc1cccc(C)c1
InChIInChI=1S/C16H18N2O3.C13H18O2/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-11-5-3-6-12(9-11)10-13(14)7-4-8-15-2/h4-9H,3,10-11H2,1-2H3;3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeySSKIXAVGAWAHFG-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.24
Rot. Bonds11

About ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one

ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one (PubChem CID 160924036) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one.

Molecular Properties

Compound Nameethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one
PubChem CID160924036
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Nameethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one
SMILESCCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.COCCCC(=O)Cc1cccc(C)c1
InChIInChI=1S/C16H18N2O3.C13H18O2/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-11-5-3-6-12(9-11)10-13(14)7-4-8-15-2/h4-9H,3,10-11H2,1-2H3;3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeySSKIXAVGAWAHFG-UHFFFAOYSA-N
XLogP4.24
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
CID 158181552
tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 160864714
tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
CID 161247338
ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide
CID 159508870
ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 161446366
N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 158003920
ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 160922728
3-(dimethylamino)propyl 2-[3-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 158499857
ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate
CID 17183235
3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 159553230
tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 160902443
ethyl 2-(3-sulfanylphenyl)acetate
CID 66764945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one?
The IUPAC name of ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one (CID 160924036) is ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one.
What is the SMILES notation for ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one?
The canonical SMILES for ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one is CCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.COCCCC(=O)Cc1cccc(C)c1.
What is the InChIKey of ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one?
The InChIKey is SSKIXAVGAWAHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.C13H18O2/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-11-5-3-6-12(9-11)10-13(14)7-4-8-15-2/h4-9H,3,10-11H2,1-2H3;3,5-6,9H,4,7-8,10H2,1-2H3.
What are the key properties of ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one?
ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one has a molecular weight of 492.62 g/mol, XLogP of 4.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one is sourced from PubChem (CID 160924036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).