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

C22H31NO5 — CID 139859810

IUPAC[1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
SMILESCOCON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)C(C)(C)C)C1(C)C
InChIInChI=1S/C22H31NO5/c1-13-10-14(2)16(15(3)11-13)17-18(28-20(25)21(4,5)6)22(7,8)23(19(17)24)27-12-26-9/h10-11H,12H2,1-9H3
InChIKeyDPVAZRICLMFRFZ-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.07
Rot. Bonds5

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

[1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate (PubChem CID 139859810) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is [1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
PubChem CID139859810
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name[1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
SMILESCOCON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)C(C)(C)C)C1(C)C
InChIInChI=1S/C22H31NO5/c1-13-10-14(2)16(15(3)11-13)17-18(28-20(25)21(4,5)6)22(7,8)23(19(17)24)27-12-26-9/h10-11H,12H2,1-9H3
InChIKeyDPVAZRICLMFRFZ-UHFFFAOYSA-N
XLogP4.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859978
[1-hydroxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859958
[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
CID 139859713
[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate
CID 139859661
[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] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
CID 139860136
[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate
CID 12044620
O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate
CID 139859818
[1-(1-methoxyethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 4-(trifluoromethyl)pyridine-3-carboxylate
CID 139859974
[3-(2,4-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58427961
[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

Frequently Asked Questions

What is the IUPAC name of [1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate (CID 139859810) is [1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate is COCON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)C(C)(C)C)C1(C)C.
What is the InChIKey of [1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate?
The InChIKey is DPVAZRICLMFRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-13-10-14(2)16(15(3)11-13)17-18(28-20(25)21(4,5)6)22(7,8)23(19(17)24)27-12-26-9/h10-11H,12H2,1-9H3.
What are the key properties of [1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate?
[1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate has a molecular weight of 389.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139859810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).