4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid

C21H18N2O4 — CID 126231982

IUPAC4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESCCOC(=O)c1cccc(/N=C/c2cccn2-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C21H18N2O4/c1-2-27-21(26)16-5-3-6-17(13-16)22-14-19-7-4-12-23(19)18-10-8-15(9-11-18)20(24)25/h3-14H,2H2,1H3,(H,24,25)/b22-14+
InChIKeyLASOWRRWYAGPHS-HYARGMPZSA-N
MW362.39 g/mol
LogP4.10
Rot. Bonds6

About 4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid

4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid (PubChem CID 126231982) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
PubChem CID126231982
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESCCOC(=O)c1cccc(/N=C/c2cccn2-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C21H18N2O4/c1-2-27-21(26)16-5-3-6-17(13-16)22-14-19-7-4-12-23(19)18-10-8-15(9-11-18)20(24)25/h3-14H,2H2,1H3,(H,24,25)/b22-14+
InChIKeyLASOWRRWYAGPHS-HYARGMPZSA-N
XLogP4.10
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126261923
ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
CID 50857831
3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid
CID 126095422
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 50887904
ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
CID 4257096
4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126228929
3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid
CID 50856715
(3-ethoxycarbonylphenyl)iminoazanium
CID 144841840
1-[4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]phenyl]ethanone
CID 126028963
3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid
CID 126115370
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid (CID 126231982) is 4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid is CCOC(=O)c1cccc(/N=C/c2cccn2-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The InChIKey is LASOWRRWYAGPHS-HYARGMPZSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-27-21(26)16-5-3-6-17(13-16)22-14-19-7-4-12-23(19)18-10-8-15(9-11-18)20(24)25/h3-14H,2H2,1H3,(H,24,25)/b22-14+.
What are the key properties of 4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid has a molecular weight of 362.39 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126231982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).