11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid

C23H31NO5 — CID 28843390

IUPAC11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCCCCCCCCCC(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C23H31NO5/c1-17(25)20-21(18-13-9-8-10-14-18)24(23(29)22(20)28)16-12-7-5-3-2-4-6-11-15-19(26)27/h8-10,13-14,21,28H,2-7,11-12,15-16H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyVCTGCUDKLCBLIB-NRFANRHFSA-N
MW401.50 g/mol
LogP4.57
Rot. Bonds13

About 11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid

11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid (PubChem CID 28843390) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is 11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid.

Molecular Properties

Compound Name11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid
PubChem CID28843390
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCCCCCCCCCC(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C23H31NO5/c1-17(25)20-21(18-13-9-8-10-14-18)24(23(29)22(20)28)16-12-7-5-3-2-4-6-11-15-19(26)27/h8-10,13-14,21,28H,2-7,11-12,15-16H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyVCTGCUDKLCBLIB-NRFANRHFSA-N
XLogP4.57
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7386685
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate
CID 6922872
4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 875512
3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 95166845
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 949695
4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 3265466
2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 6957021
3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 3140879

Frequently Asked Questions

What is the IUPAC name of 11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid?
The IUPAC name of 11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid (CID 28843390) is 11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid.
What is the SMILES notation for 11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid?
The canonical SMILES for 11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid is CC(=O)C1=C(O)C(=O)N(CCCCCCCCCCC(=O)O)[C@H]1c1ccccc1.
What is the InChIKey of 11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid?
The InChIKey is VCTGCUDKLCBLIB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31NO5/c1-17(25)20-21(18-13-9-8-10-14-18)24(23(29)22(20)28)16-12-7-5-3-2-4-6-11-15-19(26)27/h8-10,13-14,21,28H,2-7,11-12,15-16H2,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of 11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid?
11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid has a molecular weight of 401.50 g/mol, XLogP of 4.57, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid is sourced from PubChem (CID 28843390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).