[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate

C20H19NO4 — CID 2626759

IUPAC[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccco3)c2C)cc1
InChIInChI=1S/C20H19NO4/c1-13-6-8-16(9-7-13)21-14(2)11-17(15(21)3)18(22)12-25-20(23)19-5-4-10-24-19/h4-11H,12H2,1-3H3
InChIKeyRLUPZKNEAXMJLL-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.04
Rot. Bonds5

About [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate

[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate (PubChem CID 2626759) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
PubChem CID2626759
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccco3)c2C)cc1
InChIInChI=1S/C20H19NO4/c1-13-6-8-16(9-7-13)21-14(2)11-17(15(21)3)18(22)12-25-20(23)19-5-4-10-24-19/h4-11H,12H2,1-3H3
InChIKeyRLUPZKNEAXMJLL-UHFFFAOYSA-N
XLogP4.04
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]acetic acid
CID 806390
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2403508
ethyl 5-[(furan-2-ylcarbonyl)oxy]-1,2-dimethyl-1H-indole-3-carboxylate
CID 917257
2-methoxyethyl 5-((furan-2-carbonyl)oxy)-1,2-dimethyl-1H-indole-3-carboxylate
CID 1833851
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
5-Bromo-2-furancarboxylic acid [2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2424629
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate
CID 2659395
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 3371382
Ethyl 5-(furan-2-carbonyloxy)-2-methyl-1-phenylindole-3-carboxylate
CID 3591990
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 4235678
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704908
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912239

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate (CID 2626759) is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccco3)c2C)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate?
The InChIKey is RLUPZKNEAXMJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13-6-8-16(9-7-13)21-14(2)11-17(15(21)3)18(22)12-25-20(23)19-5-4-10-24-19/h4-11H,12H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate?
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 2626759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).