[1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate

C21H28ClNO4 — CID 139859978

IUPAC[1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C(C)(C)N(OCCl)C2=O)c(C)c1
InChIInChI=1S/C21H28ClNO4/c1-12-9-13(2)15(14(3)10-12)16-17(27-19(25)20(4,5)6)21(7,8)23(18(16)24)26-11-22/h9-10H,11H2,1-8H3
InChIKeyANQGPNMGZNUOOW-UHFFFAOYSA-N
MW393.91 g/mol
LogP4.66
Rot. Bonds4

About [1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate

[1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate (PubChem CID 139859978) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is [1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
PubChem CID139859978
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name[1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C(C)(C)N(OCCl)C2=O)c(C)c1
InChIInChI=1S/C21H28ClNO4/c1-12-9-13(2)15(14(3)10-12)16-17(27-19(25)20(4,5)6)21(7,8)23(18(16)24)26-11-22/h9-10H,11H2,1-8H3
InChIKeyANQGPNMGZNUOOW-UHFFFAOYSA-N
XLogP4.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859810
[1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859958
[1-methoxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclopropanecarboxylate
CID 139860150
[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate
CID 139859661
[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
CID 139860136
O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate
CID 139859818
[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate
CID 12044620
[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
CID 139859713
[4-(2-chloro-6-methoxy-4-methylphenyl)-2,2-dimethyl-5-oxo-1H-pyrrol-3-yl] 2,2-dimethylpropanoate
CID 59030258
ethyl [8-methoxy-2-oxo-1-propan-2-yloxy-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
CID 58428159
[3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate
CID 20782057
ethyl [1-[hydroxy(methoxy)methoxy]-8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
CID 134333298

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate (CID 139859978) is [1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate is Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C(C)(C)N(OCCl)C2=O)c(C)c1.
What is the InChIKey of [1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate?
The InChIKey is ANQGPNMGZNUOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO4/c1-12-9-13(2)15(14(3)10-12)16-17(27-19(25)20(4,5)6)21(7,8)23(18(16)24)26-11-22/h9-10H,11H2,1-8H3.
What are the key properties of [1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate?
[1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate has a molecular weight of 393.91 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139859978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).