[4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate

C22H29NO5 — CID 139859895

IUPAC[4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate
SMILESCOC(C)ON1C(=O)C(c2c(C)cccc2C)=C(OC(=O)C2(C)CC2)C1(C)C
InChIInChI=1S/C22H29NO5/c1-13-9-8-10-14(2)16(13)17-18(27-20(25)22(6)11-12-22)21(4,5)23(19(17)24)28-15(3)26-7/h8-10,15H,11-12H2,1-7H3
InChIKeyUKUNAKQWMOFQFO-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.90
Rot. Bonds6

About [4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate

[4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate (PubChem CID 139859895) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is [4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate
PubChem CID139859895
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name[4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate
SMILESCOC(C)ON1C(=O)C(c2c(C)cccc2C)=C(OC(=O)C2(C)CC2)C1(C)C
InChIInChI=1S/C22H29NO5/c1-13-9-8-10-14(2)16(13)17-18(27-20(25)22(6)11-12-22)21(4,5)23(19(17)24)28-15(3)26-7/h8-10,15H,11-12H2,1-7H3
InChIKeyUKUNAKQWMOFQFO-UHFFFAOYSA-N
XLogP3.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.90
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

[2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate
CID 139919796
[3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 139919779
[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
CID 139859713
O-[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] ethylsulfanylmethanethioate
CID 139859990
3-(2,6-dimethylphenyl)-4-hydroxy-5,5-dimethyl-1-propan-2-ylpyrrol-2-one
CID 139859792
[3-(2,6-dimethylphenyl)-8-methoxy-1-(1-methoxyethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 139860160
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
[3-(2,6-dimethylphenyl)-1-(ethoxymethoxy)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 139919798
[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
(1,3-dioxoisoindol-2-yl) 1-methylcyclopentane-1-carboxylate
CID 142436740
2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
CID 101256781

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate?
The IUPAC name of [4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate (CID 139859895) is [4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate is COC(C)ON1C(=O)C(c2c(C)cccc2C)=C(OC(=O)C2(C)CC2)C1(C)C.
What is the InChIKey of [4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate?
The InChIKey is UKUNAKQWMOFQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-13-9-8-10-14(2)16(13)17-18(27-20(25)22(6)11-12-22)21(4,5)23(19(17)24)28-15(3)26-7/h8-10,15H,11-12H2,1-7H3.
What are the key properties of [4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate?
[4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.90, 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-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 139859895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).