[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate

C24H27NO5 — CID 139859713

IUPAC[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
SMILESCOCON1C(=O)C(c2c(C)cccc2C)=C(OC(=O)c2ccccc2C)C1(C)C
InChIInChI=1S/C24H27NO5/c1-15-10-7-8-13-18(15)23(27)30-21-20(19-16(2)11-9-12-17(19)3)22(26)25(24(21,4)5)29-14-28-6/h7-13H,14H2,1-6H3
InChIKeyWOTVMZFSTAFHDY-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.34
Rot. Bonds6

About [4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate

[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate (PubChem CID 139859713) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is [4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
PubChem CID139859713
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
SMILESCOCON1C(=O)C(c2c(C)cccc2C)=C(OC(=O)c2ccccc2C)C1(C)C
InChIInChI=1S/C24H27NO5/c1-15-10-7-8-13-18(15)23(27)30-21-20(19-16(2)11-9-12-17(19)3)22(26)25(24(21,4)5)29-14-28-6/h7-13H,14H2,1-6H3
InChIKeyWOTVMZFSTAFHDY-UHFFFAOYSA-N
XLogP4.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
CID 139859676
[1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859810
3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-1-azaspiro[4.5]dec-3-en-2-one
CID 139859670
[3-(2,6-dimethylphenyl)-1-(ethoxymethoxy)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 139919798
[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
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
[3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate
CID 46187632
ethane;methane;methyl 2-methylbenzoate
CID 168902289
propyl 2-methylbenzoate
CID 23432654
1,3-dimethoxypropan-2-yl 2-methylbenzoate
CID 141353535
triethylsilyl 2-methylbenzoate
CID 102243806

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate?
The IUPAC name of [4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate (CID 139859713) is [4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate.
What is the SMILES notation for [4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate?
The canonical SMILES for [4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate is COCON1C(=O)C(c2c(C)cccc2C)=C(OC(=O)c2ccccc2C)C1(C)C.
What is the InChIKey of [4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate?
The InChIKey is WOTVMZFSTAFHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-15-10-7-8-13-18(15)23(27)30-21-20(19-16(2)11-9-12-17(19)3)22(26)25(24(21,4)5)29-14-28-6/h7-13H,14H2,1-6H3.
What are the key properties of [4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate?
[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate has a molecular weight of 409.48 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate is sourced from PubChem (CID 139859713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).