[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate

C26H29NO3 — CID 7224041

IUPAC[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate
SMILESCc1cc(C)cc(-n2c(C)cc(C(=O)COC(=O)C[C@@H](C)c3ccccc3)c2C)c1
InChIInChI=1S/C26H29NO3/c1-17-11-18(2)13-23(12-17)27-20(4)15-24(21(27)5)25(28)16-30-26(29)14-19(3)22-9-7-6-8-10-22/h6-13,15,19H,14,16H2,1-5H3/t19-/m1/s1
InChIKeyJUSXDKHPZPSBRS-LJQANCHMSA-N
MW403.52 g/mol
LogP5.63
Rot. Bonds7

About [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate

[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate (PubChem CID 7224041) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate
PubChem CID7224041
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate
SMILESCc1cc(C)cc(-n2c(C)cc(C(=O)COC(=O)C[C@@H](C)c3ccccc3)c2C)c1
InChIInChI=1S/C26H29NO3/c1-17-11-18(2)13-23(12-17)27-20(4)15-24(21(27)5)25(28)16-30-26(29)14-19(3)22-9-7-6-8-10-22/h6-13,15,19H,14,16H2,1-5H3/t19-/m1/s1
InChIKeyJUSXDKHPZPSBRS-LJQANCHMSA-N
XLogP5.63
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 16504398
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227656
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891367
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55379069
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 2111884
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4009249
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18287853
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18280280
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4839540
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
CID 2454735

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate?
The IUPAC name of [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate (CID 7224041) is [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate.
What is the SMILES notation for [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate?
The canonical SMILES for [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate is Cc1cc(C)cc(-n2c(C)cc(C(=O)COC(=O)C[C@@H](C)c3ccccc3)c2C)c1.
What is the InChIKey of [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate?
The InChIKey is JUSXDKHPZPSBRS-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29NO3/c1-17-11-18(2)13-23(12-17)27-20(4)15-24(21(27)5)25(28)16-30-26(29)14-19(3)22-9-7-6-8-10-22/h6-13,15,19H,14,16H2,1-5H3/t19-/m1/s1.
What are the key properties of [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate?
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate has a molecular weight of 403.52 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate is sourced from PubChem (CID 7224041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).