ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate

C23H29NO5 — CID 7235398

IUPACethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C23H29NO5/c1-9-28-23(27)21-17(8)24-16(7)20(21)18(25)10-29-22(26)19-14(5)12(3)11(2)13(4)15(19)6/h24H,9-10H2,1-8H3
InChIKeyYWBONRGNCLHMRA-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.39
Rot. Bonds6

About ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7235398) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
PubChem CID7235398
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Nameethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C23H29NO5/c1-9-28-23(27)21-17(8)24-16(7)20(21)18(25)10-29-22(26)19-14(5)12(3)11(2)13(4)15(19)6/h24H,9-10H2,1-8H3
InChIKeyYWBONRGNCLHMRA-UHFFFAOYSA-N
XLogP4.39
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8673247
ethyl 2,5-dimethyl-4-[2-(3-methylbut-2-enoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 8759453
ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7779008
ethyl 2,5-dimethyl-4-[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7776823
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548
ethyl 2,5-dimethyl-4-[2-(3-methylthiophene-2-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4786309
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510732
ethyl 4-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7274905
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575758
ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7853669
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4844438

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate (CID 7235398) is ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is YWBONRGNCLHMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-9-28-23(27)21-17(8)24-16(7)20(21)18(25)10-29-22(26)19-14(5)12(3)11(2)13(4)15(19)6/h24H,9-10H2,1-8H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7235398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).