methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate

C19H16N2O4 — CID 56543092

IUPACmethyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(-n3cccc3)cc2)c1O
InChIInChI=1S/C19H16N2O4/c1-25-19(24)15-5-4-6-16(17(15)22)20-18(23)13-7-9-14(10-8-13)21-11-2-3-12-21/h2-12,22H,1H3,(H,20,23)
InChIKeyAUFWUPPIRSMCSA-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.22
Rot. Bonds4

About methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate

methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate (PubChem CID 56543092) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
PubChem CID56543092
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namemethyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(-n3cccc3)cc2)c1O
InChIInChI=1S/C19H16N2O4/c1-25-19(24)15-5-4-6-16(17(15)22)20-18(23)13-7-9-14(10-8-13)21-11-2-3-12-21/h2-12,22H,1H3,(H,20,23)
InChIKeyAUFWUPPIRSMCSA-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 2-hydroxy-3-[(3-pyrrol-1-ylbenzoyl)amino]benzoate
CID 56543187
methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
CID 108744794
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
CID 56543320
methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
CID 56576163
2-[(4-pyrrol-1-ylbenzoyl)amino]benzoic acid
CID 45340861
methyl 2-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]benzoate
CID 56576232
methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate
CID 108768094
methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate
CID 108745882
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxybenzoate
CID 108768060
methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate
CID 56543247
methyl 3-[[2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-hydroxybenzoate
CID 108768103

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate (CID 56543092) is methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(-n3cccc3)cc2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate?
The InChIKey is AUFWUPPIRSMCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-25-19(24)15-5-4-6-16(17(15)22)20-18(23)13-7-9-14(10-8-13)21-11-2-3-12-21/h2-12,22H,1H3,(H,20,23).
What are the key properties of methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate?
methyl 2-hydroxy-3-[(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 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate is sourced from PubChem (CID 56543092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).