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

C22H21NO4 — CID 7890706

IUPAC[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESCc1cc(C(=O)[C@H](C)OC(=O)c2ccccc2O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H21NO4/c1-14-13-19(15(2)23(14)17-9-5-4-6-10-17)21(25)16(3)27-22(26)18-11-7-8-12-20(18)24/h4-13,16,24H,1-3H3/t16-/m0/s1
InChIKeyVRQRXQDSGRXZMR-INIZCTEOSA-N
MW363.41 g/mol
LogP4.23
Rot. Bonds5

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

[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate (PubChem CID 7890706) 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] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
PubChem CID7890706
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] 2-hydroxybenzoate
SMILESCc1cc(C(=O)[C@H](C)OC(=O)c2ccccc2O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H21NO4/c1-14-13-19(15(2)23(14)17-9-5-4-6-10-17)21(25)16(3)27-22(26)18-11-7-8-12-20(18)24/h4-13,16,24H,1-3H3/t16-/m0/s1
InChIKeyVRQRXQDSGRXZMR-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-chlorobenzoate
CID 7866458
[(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-(tetrazol-1-yl)benzoate
CID 7261397
[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 24980297
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 25376777
[1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 18226718
[(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
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225140
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7275169
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891009

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The IUPAC name of [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate (CID 7890706) is [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate is Cc1cc(C(=O)[C@H](C)OC(=O)c2ccccc2O)c(C)n1-c1ccccc1.
What is the InChIKey of [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The InChIKey is VRQRXQDSGRXZMR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-13-19(15(2)23(14)17-9-5-4-6-10-17)21(25)16(3)27-22(26)18-11-7-8-12-20(18)24/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] 2-hydroxybenzoate?
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-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] 2-hydroxybenzoate is sourced from PubChem (CID 7890706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).