ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C24H29NO6 — CID 7221778

IUPACethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCC(=O)c2cc(C)ccc2C)c1C
InChIInChI=1S/C24H29NO6/c1-7-30-24(29)21-15(4)22(25-16(21)5)23(28)17(6)31-20(27)11-10-19(26)18-12-13(2)8-9-14(18)3/h8-9,12,17,25H,7,10-11H2,1-6H3/t17-/m1/s1
InChIKeyLLOLQBYLPMITAD-QGZVFWFLSA-N
MW427.50 g/mol
LogP4.20
Rot. Bonds9

About ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7221778) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7221778
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Nameethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCC(=O)c2cc(C)ccc2C)c1C
InChIInChI=1S/C24H29NO6/c1-7-30-24(29)21-15(4)22(25-16(21)5)23(28)17(6)31-20(27)11-10-19(26)18-12-13(2)8-9-14(18)3/h8-9,12,17,25H,7,10-11H2,1-6H3/t17-/m1/s1
InChIKeyLLOLQBYLPMITAD-QGZVFWFLSA-N
XLogP4.20
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5017146
ethyl 5-[(2S)-2-(2-ethoxyacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8709508
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8879800
ethyl 5-[(2R)-2-[2-(2-methoxyphenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40578765
ethyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8632950
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7759709
ethyl 5-[2-(2-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16523866
ethyl 2,4-dimethyl-5-[2-(3-methylfuran-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 18099065
ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7633047
ethyl 5-[(2R)-2-(2-chloro-4-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8764271
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212497

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7221778) is ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCC(=O)c2cc(C)ccc2C)c1C.
What is the InChIKey of ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LLOLQBYLPMITAD-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29NO6/c1-7-30-24(29)21-15(4)22(25-16(21)5)23(28)17(6)31-20(27)11-10-19(26)18-12-13(2)8-9-14(18)3/h8-9,12,17,25H,7,10-11H2,1-6H3/t17-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7221778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).