[4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate

C18H22ClNO4 — CID 142939075

IUPAC[4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate
SMILESCOc1cc(Cl)cc(C)c1C1=C(OC(=O)C(C)C)C(C)(C)NC1=O
InChIInChI=1S/C18H22ClNO4/c1-9(2)17(22)24-15-14(16(21)20-18(15,4)5)13-10(3)7-11(19)8-12(13)23-6/h7-9H,1-6H3,(H,20,21)
InChIKeySAGPABYLSIAJCS-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.48
Rot. Bonds4

About [4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate

[4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate (PubChem CID 142939075) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is [4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate
PubChem CID142939075
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name[4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate
SMILESCOc1cc(Cl)cc(C)c1C1=C(OC(=O)C(C)C)C(C)(C)NC1=O
InChIInChI=1S/C18H22ClNO4/c1-9(2)17(22)24-15-14(16(21)20-18(15,4)5)13-10(3)7-11(19)8-12(13)23-6/h7-9H,1-6H3,(H,20,21)
InChIKeySAGPABYLSIAJCS-UHFFFAOYSA-N
XLogP3.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2,2-dimethylpropanoate;3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;2,2-dimethylpropanoyl chloride
CID 159448412
[4-(2-chloro-6-methoxy-4-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2,2-dimethylpropanoate
CID 59030258
[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate
CID 12044620
[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59758675
4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-5-propan-2-yl-1H-pyrrol-2-one
CID 59930872
[10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate
CID 58481370
3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one
CID 58385715
sodium;3-(2-bromo-4-chloro-6-ethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;3-(4-chloro-2-ethyl-6-methoxyphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;iodocopper;methanolate
CID 158169077
1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate
CID 142313818
[3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59562775
4-(4-chloro-2-methoxy-6-methylphenyl)-1-cyclopropyl-3-hydroxy-2H-pyrrol-5-one
CID 71049089
[3-(2-chloro-6-methoxy-4-methylphenyl)-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58385708

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate?
The IUPAC name of [4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate (CID 142939075) is [4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate.
What is the SMILES notation for [4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate?
The canonical SMILES for [4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate is COc1cc(Cl)cc(C)c1C1=C(OC(=O)C(C)C)C(C)(C)NC1=O.
What is the InChIKey of [4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate?
The InChIKey is SAGPABYLSIAJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-9(2)17(22)24-15-14(16(21)20-18(15,4)5)13-10(3)7-11(19)8-12(13)23-6/h7-9H,1-6H3,(H,20,21).
What are the key properties of [4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate?
[4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate has a molecular weight of 351.83 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate is sourced from PubChem (CID 142939075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).