methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate

C17H18Cl2N2O3 — CID 59834440

IUPACmethyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)c(Cc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O3/c1-9(2)12-7-11(20-21-17(12)23)8-13-14(18)4-10(5-15(13)19)6-16(22)24-3/h4-5,7,9H,6,8H2,1-3H3,(H,21,23)
InChIKeyNGULDBKMMZVEQK-UHFFFAOYSA-N
MW369.25 g/mol
LogP3.51
Rot. Bonds5

About methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate

methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate (PubChem CID 59834440) has the molecular formula C17H18Cl2N2O3 and a molecular weight of 369.25 g/mol. Its IUPAC name is methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate
PubChem CID59834440
Molecular FormulaC17H18Cl2N2O3
Molecular Weight369.25 g/mol
Exact Mass368.07
IUPAC Namemethyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1cc(Cl)c(Cc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O3/c1-9(2)12-7-11(20-21-17(12)23)8-13-14(18)4-10(5-15(13)19)6-16(22)24-3/h4-5,7,9H,6,8H2,1-3H3,(H,21,23)
InChIKeyNGULDBKMMZVEQK-UHFFFAOYSA-N
XLogP3.51
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate with MolForge

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Related Compounds

3-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]anilino]methyl]-4H-1,2,4-oxadiazol-5-one
CID 146402657
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid
CID 15981207
butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
CID 175697464
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981240
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
CID 121380434
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
CID 59419500
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
5-chloro-3-[(4-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 117106835
methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
CID 134658174
6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione
CID 146473522
methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate
CID 162522911

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate (CID 59834440) is methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate is COC(=O)Cc1cc(Cl)c(Cc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1.
What is the InChIKey of methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate?
The InChIKey is NGULDBKMMZVEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3/c1-9(2)12-7-11(20-21-17(12)23)8-13-14(18)4-10(5-15(13)19)6-16(22)24-3/h4-5,7,9H,6,8H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate?
methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate has a molecular weight of 369.25 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate is sourced from PubChem (CID 59834440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).