8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid

C25H28N2O6 — CID 54682796

IUPAC8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid
SMILESO=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H28N2O6/c28-21-17-27(19-9-5-4-6-10-19)25(32)23(21)24(31)26-18-12-14-20(15-13-18)33-16-8-3-1-2-7-11-22(29)30/h4-6,9-10,12-15,28H,1-3,7-8,11,16-17H2,(H,26,31)(H,29,30)
InChIKeyRNEIERACNKLMMS-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.29
Rot. Bonds12

About 8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid

8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid (PubChem CID 54682796) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid.

Molecular Properties

Compound Name8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid
PubChem CID54682796
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid
SMILESO=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H28N2O6/c28-21-17-27(19-9-5-4-6-10-19)25(32)23(21)24(31)26-18-12-14-20(15-13-18)33-16-8-3-1-2-7-11-22(29)30/h4-6,9-10,12-15,28H,1-3,7-8,11,16-17H2,(H,26,31)(H,29,30)
InChIKeyRNEIERACNKLMMS-UHFFFAOYSA-N
XLogP4.29
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid
CID 54731756
8-[4-[(2,4-dioxo-1-phenylpyrrolidine-3-carbonyl)amino]phenoxy]octanoic acid
CID 91931919
1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide
CID 101158721
5-(4-anilinophenoxy)pentanoic acid
CID 43519556
9-phenoxynonanoic acid
CID 15887638
4-methyl-2,6-dioxo-1-(2-phenoxyethyl)-N-phenyl-3H-pyridine-5-carboxamide
CID 70538135
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
6-(4-aminophenoxy)hexanoic acid
CID 3028577
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid?
The IUPAC name of 8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid (CID 54682796) is 8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid.
What is the SMILES notation for 8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid?
The canonical SMILES for 8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid is O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccccc3)C2=O)cc1.
What is the InChIKey of 8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid?
The InChIKey is RNEIERACNKLMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c28-21-17-27(19-9-5-4-6-10-19)25(32)23(21)24(31)26-18-12-14-20(15-13-18)33-16-8-3-1-2-7-11-22(29)30/h4-6,9-10,12-15,28H,1-3,7-8,11,16-17H2,(H,26,31)(H,29,30).
What are the key properties of 8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid?
8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid is sourced from PubChem (CID 54682796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).