[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

C38H49Cl3N2O8 — CID 159448412

IUPAC[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
SMILESCC(C)(C)C(=O)Cl.COc1cc(Cl)cc(C)c1C1=C(O)C(C)(C)NC1=O.COc1cc(Cl)cc(C)c1C1=C(OC(=O)C(C)(C)C)C(C)(C)NC1=O
InChIInChI=1S/C19H24ClNO4.C14H16ClNO3.C5H9ClO/c1-10-8-11(20)9-12(24-7)13(10)14-15(19(5,6)21-16(14)22)25-17(23)18(2,3)4;1-7-5-8(15)6-9(19-4)10(7)11-12(17)14(2,3)16-13(11)18;1-5(2,3)4(6)7/h8-9H,1-7H3,(H,21,22);5-6,17H,1-4H3,(H,16,18);1-3H3
InChIKeyLTBCBZLAHRVPOI-UHFFFAOYSA-N
MW768.17 g/mol
LogP8.50
Rot. Bonds5

About [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

[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 (PubChem CID 159448412) has the molecular formula C38H49Cl3N2O8 and a molecular weight of 768.17 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159448412
Molecular FormulaC38H49Cl3N2O8
Molecular Weight768.17 g/mol
Exact Mass766.26
IUPAC Name[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
SMILESCC(C)(C)C(=O)Cl.COc1cc(Cl)cc(C)c1C1=C(O)C(C)(C)NC1=O.COc1cc(Cl)cc(C)c1C1=C(OC(=O)C(C)(C)C)C(C)(C)NC1=O
InChIInChI=1S/C19H24ClNO4.C14H16ClNO3.C5H9ClO/c1-10-8-11(20)9-12(24-7)13(10)14-15(19(5,6)21-16(14)22)25-17(23)18(2,3)4;1-7-5-8(15)6-9(19-4)10(7)11-12(17)14(2,3)16-13(11)18;1-5(2,3)4(6)7/h8-9H,1-7H3,(H,21,22);5-6,17H,1-4H3,(H,16,18);1-3H3
InChIKeyLTBCBZLAHRVPOI-UHFFFAOYSA-N
XLogP8.50
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.17
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[4-(2-chloro-6-methoxy-4-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2,2-dimethylpropanoate
CID 59030258
[4-(4-chloro-2-methoxy-6-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2-methylpropanoate
CID 142939075
[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
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
4-hydroxy-3-(2-methoxy-4,6-dimethylphenyl)-5-methyl-5-propan-2-yl-1H-pyrrol-2-one
CID 59930872
3-(3,6-dichloro-2,4-dimethylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one
CID 54721921
(5-chloro-7-methyl-1H-indol-3-yl) 2,2-dimethylpropanoate
CID 174455504
[1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859958
3-(2-chloro-6-methoxy-4-methylphenyl)-5,5-dimethyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1H-pyrrol-2-one
CID 58385715
[3-(2,6-dimethyl-4-propan-2-ylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
CID 143985864
4-(4-chloro-2-methoxy-6-methylphenyl)-1-cyclopropyl-3-hydroxy-2H-pyrrol-5-one
CID 71049089

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] 2,2-dimethylpropanoate;3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;2,2-dimethylpropanoyl chloride?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)C(=O)Cl.COc1cc(Cl)cc(C)c1C1=C(O)C(C)(C)NC1=O.COc1cc(Cl)cc(C)c1C1=C(OC(=O)C(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] 2,2-dimethylpropanoate;3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;2,2-dimethylpropanoyl chloride?
The InChIKey is LTBCBZLAHRVPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO4.C14H16ClNO3.C5H9ClO/c1-10-8-11(20)9-12(24-7)13(10)14-15(19(5,6)21-16(14)22)25-17(23)18(2,3)4;1-7-5-8(15)6-9(19-4)10(7)11-12(17)14(2,3)16-13(11)18;1-5(2,3)4(6)7/h8-9H,1-7H3,(H,21,22);5-6,17H,1-4H3,(H,16,18);1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 768.17 g/mol, XLogP of 8.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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] 2,2-dimethylpropanoate;3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;2,2-dimethylpropanoyl chloride is sourced from PubChem (CID 159448412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).