[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

C21H25NO4 — CID 8912239

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1
InChIInChI=1S/C21H25NO4/c1-13-7-14(2)9-18(8-13)25-12-21(24)26-11-20(23)19-10-15(3)22(16(19)4)17-5-6-17/h7-10,17H,5-6,11-12H2,1-4H3
InChIKeyIWKXHIMFSAYQEZ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.86
Rot. Bonds7

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 8912239) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID8912239
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1
InChIInChI=1S/C21H25NO4/c1-13-7-14(2)9-18(8-13)25-12-21(24)26-11-20(23)19-10-15(3)22(16(19)4)17-5-6-17/h7-10,17H,5-6,11-12H2,1-4H3
InChIKeyIWKXHIMFSAYQEZ-UHFFFAOYSA-N
XLogP3.86
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2398662
2-[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzamide
CID 2525555
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 4793954
Ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4549814
3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619
ethyl 1-(2,3-dimethoxybenzyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 658742
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2524412
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 2545955
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 2549015
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628887

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (CID 8912239) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is IWKXHIMFSAYQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-7-14(2)9-18(8-13)25-12-21(24)26-11-20(23)19-10-15(3)22(16(19)4)17-5-6-17/h7-10,17H,5-6,11-12H2,1-4H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 355.43 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8912239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).