methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate

C19H19Cl2NO5 — CID 59405981

IUPACmethyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCn2c(COC(C)=O)c(Cl)cc(Cl)c2=O)cc1
InChIInChI=1S/C19H19Cl2NO5/c1-12(23)27-11-17-15(20)10-16(21)18(24)22(17)9-3-4-13-5-7-14(8-6-13)19(25)26-2/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyNOCQYEFWDZUWQF-UHFFFAOYSA-N
MW412.27 g/mol
LogP3.64
Rot. Bonds7

About methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate

methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate (PubChem CID 59405981) has the molecular formula C19H19Cl2NO5 and a molecular weight of 412.27 g/mol. Its IUPAC name is methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate
PubChem CID59405981
Molecular FormulaC19H19Cl2NO5
Molecular Weight412.27 g/mol
Exact Mass411.06
IUPAC Namemethyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCn2c(COC(C)=O)c(Cl)cc(Cl)c2=O)cc1
InChIInChI=1S/C19H19Cl2NO5/c1-12(23)27-11-17-15(20)10-16(21)18(24)22(17)9-3-4-13-5-7-14(8-6-13)19(25)26-2/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyNOCQYEFWDZUWQF-UHFFFAOYSA-N
XLogP3.64
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate with MolForge

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Related Compounds

3,5-dichloro-1-[2-(4-methoxycarbonylphenyl)ethyl]-6-oxopyridine-2-carboxylic acid
CID 58216255
methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 59406094
methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 59405885
amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 70916972
4-[2-[3,5-dichloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzohydrazide
CID 59405877
tert-butyl 4-[2-[3,5-dichloro-2-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 68515581
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
amino 4-[2-[3,5-dichloro-2-oxo-6-[(3-phenylphenoxy)methyl]-1-pyridinyl]ethyl]benzoate
CID 70916967
methyl 4-[2-[3,5-dichloro-2-[(3-ethylphenyl)carbamoyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 67027356
4-[2-[3,5-dichloro-2-[2-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 58215947
4-[2-[3,5-dichloro-2-[(2,4-dimethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 59405878
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate?
The IUPAC name of methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate (CID 59405981) is methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate?
The canonical SMILES for methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate is COC(=O)c1ccc(CCCn2c(COC(C)=O)c(Cl)cc(Cl)c2=O)cc1.
What is the InChIKey of methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate?
The InChIKey is NOCQYEFWDZUWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO5/c1-12(23)27-11-17-15(20)10-16(21)18(24)22(17)9-3-4-13-5-7-14(8-6-13)19(25)26-2/h5-8,10H,3-4,9,11H2,1-2H3.
What are the key properties of methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate?
methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate has a molecular weight of 412.27 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(acetyloxymethyl)-3,5-dichloro-6-oxo-1-pyridinyl]propyl]benzoate is sourced from PubChem (CID 59405981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).