[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C24H25NO4 — CID 7275153

IUPAC[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C24H25NO4/c1-5-28-22-14-10-19(11-15-22)23(26)18(4)29-24(27)20-8-12-21(13-9-20)25-16(2)6-7-17(25)3/h6-15,18H,5H2,1-4H3/t18-/m1/s1
InChIKeyLPWKCEGFJHVUFS-GOSISDBHSA-N
MW391.47 g/mol
LogP4.92
Rot. Bonds7

About [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7275153) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7275153
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C24H25NO4/c1-5-28-22-14-10-19(11-15-22)23(26)18(4)29-24(27)20-8-12-21(13-9-20)25-16(2)6-7-17(25)3/h6-15,18H,5H2,1-4H3/t18-/m1/s1
InChIKeyLPWKCEGFJHVUFS-GOSISDBHSA-N
XLogP4.92
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.92
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

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275011
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 45351914
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7760637
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7765037
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274992
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808387
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274885
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 9417711
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31651531

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7275153) is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is CCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is LPWKCEGFJHVUFS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25NO4/c1-5-28-22-14-10-19(11-15-22)23(26)18(4)29-24(27)20-8-12-21(13-9-20)25-16(2)6-7-17(25)3/h6-15,18H,5H2,1-4H3/t18-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 391.47 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7275153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).