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

C27H30N2O8 — CID 54731756

IUPAC8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid
SMILESCOC(=O)c1cccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)c1
InChIInChI=1S/C27H30N2O8/c1-36-27(35)18-8-7-9-20(16-18)29-17-22(30)24(26(29)34)25(33)28-19-11-13-21(14-12-19)37-15-6-4-2-3-5-10-23(31)32/h7-9,11-14,16,30H,2-6,10,15,17H2,1H3,(H,28,33)(H,31,32)
InChIKeyVARMXYGMDYVGES-UHFFFAOYSA-N
MW510.54 g/mol
LogP4.07
Rot. Bonds13

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

8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid (PubChem CID 54731756) has the molecular formula C27H30N2O8 and a molecular weight of 510.54 g/mol. Its IUPAC name is 8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid.

Molecular Properties

Compound Name8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid
PubChem CID54731756
Molecular FormulaC27H30N2O8
Molecular Weight510.54 g/mol
Exact Mass510.20
IUPAC Name8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid
SMILESCOC(=O)c1cccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)c1
InChIInChI=1S/C27H30N2O8/c1-36-27(35)18-8-7-9-20(16-18)29-17-22(30)24(26(29)34)25(33)28-19-11-13-21(14-12-19)37-15-6-4-2-3-5-10-23(31)32/h7-9,11-14,16,30H,2-6,10,15,17H2,1H3,(H,28,33)(H,31,32)
InChIKeyVARMXYGMDYVGES-UHFFFAOYSA-N
XLogP4.07
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[4-[(3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carbonyl)amino]phenoxy]octanoic acid
CID 54682796
1-(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-[7-(2H-tetrazol-5-yl)heptoxy]phenyl]-2H-pyrrole-4-carboxamide
CID 101158721
8-[4-[(2,4-dioxo-1-phenylpyrrolidine-3-carbonyl)amino]phenoxy]octanoic acid
CID 91931919
methyl 4-[[4-(2-methoxyethoxy)phenyl]carbamoyl]benzoate
CID 17178280
methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175711
4-methyl-2,6-dioxo-1-(2-phenoxyethyl)-N-phenyl-3H-pyridine-5-carboxamide
CID 70538135
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
methyl 3-[(4-prop-2-enoxyphenyl)carbamoyl]benzoate
CID 17175313
7-[4-[(7-acetamido-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]heptanoic acid
CID 54708239
5-(4-anilinophenoxy)pentanoic acid
CID 43519556
3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264
16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid
CID 67306887

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid?
The IUPAC name of 8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid (CID 54731756) is 8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid.
What is the SMILES notation for 8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid?
The canonical SMILES for 8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid is COC(=O)c1cccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)c1.
What is the InChIKey of 8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid?
The InChIKey is VARMXYGMDYVGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O8/c1-36-27(35)18-8-7-9-20(16-18)29-17-22(30)24(26(29)34)25(33)28-19-11-13-21(14-12-19)37-15-6-4-2-3-5-10-23(31)32/h7-9,11-14,16,30H,2-6,10,15,17H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid?
8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid has a molecular weight of 510.54 g/mol, XLogP of 4.07, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[3-hydroxy-1-(3-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-4-carbonyl]amino]phenoxy]octanoic acid is sourced from PubChem (CID 54731756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).