[4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate

C25H29NO5 — CID 24826021

IUPAC[4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(-c3ccc(C)cc3)cc2C)C(=O)NC1(C)COC
InChIInChI=1S/C25H29NO5/c1-7-30-24(28)31-22-21(23(27)26-25(22,5)14-29-6)20-16(3)12-19(13-17(20)4)18-10-8-15(2)9-11-18/h8-13H,7,14H2,1-6H3,(H,26,27)
InChIKeySPEZIGPZEIJPRR-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.70
Rot. Bonds6

About [4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate

[4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate (PubChem CID 24826021) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate
PubChem CID24826021
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name[4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(-c3ccc(C)cc3)cc2C)C(=O)NC1(C)COC
InChIInChI=1S/C25H29NO5/c1-7-30-24(28)31-22-21(23(27)26-25(22,5)14-29-6)20-16(3)12-19(13-17(20)4)18-10-8-15(2)9-11-18/h8-13H,7,14H2,1-6H3,(H,26,27)
InChIKeySPEZIGPZEIJPRR-UHFFFAOYSA-N
XLogP4.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 46186802
ethyl [8-methoxyimino-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 21134203
4-hydroxy-5-(methoxymethyl)-5-methyl-3-(2,4,6-trimethylphenyl)-1H-pyrrol-2-one;isocyanatoethane;[2-(methoxymethyl)-2-methyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] N-ethylcarbamate
CID 158197175
[2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate
CID 21304650
[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate
CID 12044620
ethyl [3-(4-methoxy-2,6-dimethylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 59930864
3-[2-chloro-4-(4-chlorophenyl)-6-ethylphenyl]-4-hydroxy-5-(methoxymethyl)-5-methyl-1H-pyrrol-2-one
CID 54716251
2-ethoxyethyl [2-oxo-3-(2,4,6-trimethylphenyl)-7-thia-1-azaspiro[4.4]non-3-en-4-yl] carbonate
CID 22896377
[3-(2,5-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 70956410
[3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59758675
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate;ethane
CID 143608016
[3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 59562775

Frequently Asked Questions

What is the IUPAC name of [4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate?
The IUPAC name of [4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate (CID 24826021) is [4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate.
What is the SMILES notation for [4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate?
The canonical SMILES for [4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(C)cc(-c3ccc(C)cc3)cc2C)C(=O)NC1(C)COC.
What is the InChIKey of [4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate?
The InChIKey is SPEZIGPZEIJPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-7-30-24(28)31-22-21(23(27)26-25(22,5)14-29-6)20-16(3)12-19(13-17(20)4)18-10-8-15(2)9-11-18/h8-13H,7,14H2,1-6H3,(H,26,27).
What are the key properties of [4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate?
[4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate has a molecular weight of 423.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-2-(methoxymethyl)-2-methyl-5-oxo-1H-pyrrol-3-yl] ethyl carbonate is sourced from PubChem (CID 24826021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).