methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate

C19H16N2O4 — CID 108744794

IUPACmethyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(-n3cccc3)cc2)c(O)c1
InChIInChI=1S/C19H16N2O4/c1-25-19(24)14-6-9-16(17(22)12-14)20-18(23)13-4-7-15(8-5-13)21-10-2-3-11-21/h2-12,22H,1H3,(H,20,23)
InChIKeyWGDKFRABABCEQN-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.22
Rot. Bonds4

About methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate

methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate (PubChem CID 108744794) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
PubChem CID108744794
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namemethyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(-n3cccc3)cc2)c(O)c1
InChIInChI=1S/C19H16N2O4/c1-25-19(24)14-6-9-16(17(22)12-14)20-18(23)13-4-7-15(8-5-13)21-10-2-3-11-21/h2-12,22H,1H3,(H,20,23)
InChIKeyWGDKFRABABCEQN-UHFFFAOYSA-N
XLogP3.22
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837
methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
CID 56543092
N-(2,4-dimethoxyphenyl)-4-pyrrol-1-ylbenzamide
CID 24536376
methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate
CID 108767152
2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 143099197
methyl 4-[(2-bromobenzoyl)amino]-3-hydroxybenzoate
CID 108767103
methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate
CID 4919619
methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 108744835
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 2-hydroxy-3-[(3-pyrrol-1-ylbenzoyl)amino]benzoate
CID 56543187
dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate
CID 18945171
N-(4-hydroxyphenyl)-4-pyrrol-1-ylbenzamide
CID 39337548

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate (CID 108744794) is methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(-n3cccc3)cc2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate?
The InChIKey is WGDKFRABABCEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-25-19(24)14-6-9-16(17(22)12-14)20-18(23)13-4-7-15(8-5-13)21-10-2-3-11-21/h2-12,22H,1H3,(H,20,23).
What are the key properties of methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate?
methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate has a molecular weight of 336.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate is sourced from PubChem (CID 108744794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).