[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C21H21NO7 — CID 2659558

IUPAC[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)C3=COCCO3)c2C)cc1
InChIInChI=1S/C21H21NO7/c1-13-10-17(18(23)11-29-21(25)19-12-27-8-9-28-19)14(2)22(13)16-6-4-15(5-7-16)20(24)26-3/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyLFQPFOSEJWFJAC-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.49
Rot. Bonds6

About [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2659558) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2659558
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)C3=COCCO3)c2C)cc1
InChIInChI=1S/C21H21NO7/c1-13-10-17(18(23)11-29-21(25)19-12-27-8-9-28-19)14(2)22(13)16-6-4-15(5-7-16)20(24)26-3/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyLFQPFOSEJWFJAC-UHFFFAOYSA-N
XLogP2.49
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,5-Dimethyl-1-(4-ethoxycarbonylphenyl)pyrrole
CID 702059
Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2626966
methyl 4-(3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 727631
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate
CID 9454677
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
4-(4-Ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid
CID 908952
4-(8-methoxy-1,3-dimethyl-4-oxocyclohepta[c]pyrrol-2(4H)-yl)benzoic acid
CID 908963
(2-Cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate
CID 10546783
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate
CID 10735809
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
CID 10832157
4-[3-(Ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]benzoic acid
CID 3582066

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2659558) is [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)C3=COCCO3)c2C)cc1.
What is the InChIKey of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is LFQPFOSEJWFJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-13-10-17(18(23)11-29-21(25)19-12-27-8-9-28-19)14(2)22(13)16-6-4-15(5-7-16)20(24)26-3/h4-7,10,12H,8-9,11H2,1-3H3.
What are the key properties of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2659558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).