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

C23H31NO5 — CID 139859661

IUPAC[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate
SMILESCCOCON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)C2CCC2)C1(C)C
InChIInChI=1S/C23H31NO5/c1-7-27-13-28-24-21(25)19(18-15(3)11-14(2)12-16(18)4)20(23(24,5)6)29-22(26)17-9-8-10-17/h11-12,17H,7-10,13H2,1-6H3
InChIKeyMSGJBUOGIQLCNQ-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.21
Rot. Bonds7

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

[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate (PubChem CID 139859661) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate
PubChem CID139859661
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate
SMILESCCOCON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)C2CCC2)C1(C)C
InChIInChI=1S/C23H31NO5/c1-7-27-13-28-24-21(25)19(18-15(3)11-14(2)12-16(18)4)20(23(24,5)6)29-22(26)17-9-8-10-17/h11-12,17H,7-10,13H2,1-6H3
InChIKeyMSGJBUOGIQLCNQ-UHFFFAOYSA-N
XLogP4.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859978
[1-(cyclopropylmethoxy)-8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428058
[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate
CID 139859744
O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate
CID 139859818
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
[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
CID 139859713
[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate
CID 139860006
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-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate?
The IUPAC name of [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate (CID 139859661) is [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate.
What is the SMILES notation for [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate?
The canonical SMILES for [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate is CCOCON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)C2CCC2)C1(C)C.
What is the InChIKey of [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate?
The InChIKey is MSGJBUOGIQLCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-7-27-13-28-24-21(25)19(18-15(3)11-14(2)12-16(18)4)20(23(24,5)6)29-22(26)17-9-8-10-17/h11-12,17H,7-10,13H2,1-6H3.
What are the key properties of [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate?
[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate has a molecular weight of 401.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclobutanecarboxylate is sourced from PubChem (CID 139859661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).