[(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate

C21H20N2O4 — CID 118288346

IUPAC[(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate
SMILESO=C(OC[C@H](CCc1ccccc1)n1cccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O4/c24-21(18-9-12-19(13-10-18)23(25)26)27-16-20(22-14-4-5-15-22)11-8-17-6-2-1-3-7-17/h1-7,9-10,12-15,20H,8,11,16H2/t20-/m0/s1
InChIKeyWAGGXYMKYXJNEV-FQEVSTJZSA-N
MW364.40 g/mol
LogP4.43
Rot. Bonds8

About [(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate

[(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate (PubChem CID 118288346) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate
PubChem CID118288346
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate
SMILESO=C(OC[C@H](CCc1ccccc1)n1cccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O4/c24-21(18-9-12-19(13-10-18)23(25)26)27-16-20(22-14-4-5-15-22)11-8-17-6-2-1-3-7-17/h1-7,9-10,12-15,20H,8,11,16H2/t20-/m0/s1
InChIKeyWAGGXYMKYXJNEV-FQEVSTJZSA-N
XLogP4.43
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
[(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate
CID 90475561
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
[1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate
CID 139093564
3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17161389
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate
CID 101470836
3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate
CID 17137975
2-ethylhexyl 4-nitrobenzoate
CID 591313
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
[(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate
CID 11290873

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate?
The IUPAC name of [(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate (CID 118288346) is [(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate.
What is the SMILES notation for [(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate?
The canonical SMILES for [(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate is O=C(OC[C@H](CCc1ccccc1)n1cccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate?
The InChIKey is WAGGXYMKYXJNEV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-21(18-9-12-19(13-10-18)23(25)26)27-16-20(22-14-4-5-15-22)11-8-17-6-2-1-3-7-17/h1-7,9-10,12-15,20H,8,11,16H2/t20-/m0/s1.
What are the key properties of [(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate?
[(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate has a molecular weight of 364.40 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate is sourced from PubChem (CID 118288346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).