2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid

C24H25N3O4 — CID 90154754

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccc(O)c3)CC2)ccc1C(=O)O
InChIInChI=1S/C24H25N3O4/c1-16-6-7-17(2)27(16)22-14-18(8-9-21(22)24(30)31)23(29)26-12-10-25(11-13-26)19-4-3-5-20(28)15-19/h3-9,14-15,28H,10-13H2,1-2H3,(H,30,31)
InChIKeyLSZZQAHMQDSXGP-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.46
Rot. Bonds4

About 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 90154754) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid
PubChem CID90154754
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccc(O)c3)CC2)ccc1C(=O)O
InChIInChI=1S/C24H25N3O4/c1-16-6-7-17(2)27(16)22-14-18(8-9-21(22)24(30)31)23(29)26-12-10-25(11-13-26)19-4-3-5-20(28)15-19/h3-9,14-15,28H,10-13H2,1-2H3,(H,30,31)
InChIKeyLSZZQAHMQDSXGP-UHFFFAOYSA-N
XLogP3.46
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid (CID 90154754) is 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccc(O)c3)CC2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is LSZZQAHMQDSXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-6-7-17(2)27(16)22-14-18(8-9-21(22)24(30)31)23(29)26-12-10-25(11-13-26)19-4-3-5-20(28)15-19/h3-9,14-15,28H,10-13H2,1-2H3,(H,30,31).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 419.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 90154754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).