[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate

C22H21NO4 — CID 7890265

IUPAC[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
SMILESCc1cc(C(=O)[C@H](C)OC(=O)c2cccc(O)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H21NO4/c1-14-12-20(15(2)23(14)18-9-5-4-6-10-18)21(25)16(3)27-22(26)17-8-7-11-19(24)13-17/h4-13,16,24H,1-3H3/t16-/m0/s1
InChIKeyXLQDXSIGUCEMGU-INIZCTEOSA-N
MW363.41 g/mol
LogP4.23
Rot. Bonds5

About [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate

[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate (PubChem CID 7890265) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
PubChem CID7890265
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
SMILESCc1cc(C(=O)[C@H](C)OC(=O)c2cccc(O)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H21NO4/c1-14-12-20(15(2)23(14)18-9-5-4-6-10-18)21(25)16(3)27-22(26)17-8-7-11-19(24)13-17/h4-13,16,24H,1-3H3/t16-/m0/s1
InChIKeyXLQDXSIGUCEMGU-INIZCTEOSA-N
XLogP4.23
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] 2-hydroxybenzoate
CID 7890706
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7866458
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7261666
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7261664
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-bromobenzoate
CID 4541453
[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 24980297
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7261397
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 25376777
[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626216
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7275169
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225140

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate?
The IUPAC name of [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate (CID 7890265) is [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate is Cc1cc(C(=O)[C@H](C)OC(=O)c2cccc(O)c2)c(C)n1-c1ccccc1.
What is the InChIKey of [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate?
The InChIKey is XLQDXSIGUCEMGU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-12-20(15(2)23(14)18-9-5-4-6-10-18)21(25)16(3)27-22(26)17-8-7-11-19(24)13-17/h4-13,16,24H,1-3H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate?
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate has a molecular weight of 363.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate is sourced from PubChem (CID 7890265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).