[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate

C25H27NO5 — CID 7261666

IUPAC[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C25H27NO5/c1-6-30-22-13-12-19(15-23(22)29-5)25(28)31-18(4)24(27)21-14-16(2)26(17(21)3)20-10-8-7-9-11-20/h7-15,18H,6H2,1-5H3/t18-/m1/s1
InChIKeyHKXUZIOSQMWUII-GOSISDBHSA-N
MW421.49 g/mol
LogP4.93
Rot. Bonds8

About [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate

[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate (PubChem CID 7261666) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
PubChem CID7261666
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C25H27NO5/c1-6-30-22-13-12-19(15-23(22)29-5)25(28)31-18(4)24(27)21-14-16(2)26(17(21)3)20-10-8-7-9-11-20/h7-15,18H,6H2,1-5H3/t18-/m1/s1
InChIKeyHKXUZIOSQMWUII-GOSISDBHSA-N
XLogP4.93
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7261664
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890265
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7890706
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2536781
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7866458
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 3562232
[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 24980297
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
N'-(2-ethoxybenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 27683540

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate (CID 7261666) is [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)O[C@H](C)C(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC.
What is the InChIKey of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is HKXUZIOSQMWUII-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27NO5/c1-6-30-22-13-12-19(15-23(22)29-5)25(28)31-18(4)24(27)21-14-16(2)26(17(21)3)20-10-8-7-9-11-20/h7-15,18H,6H2,1-5H3/t18-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 421.49 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 7261666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).