ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate

C22H22N2O3 — CID 23880985

IUPACethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccccc3O)c2C)c1
InChIInChI=1S/C22H22N2O3/c1-4-27-22(26)17-8-7-9-19(13-17)24-15(2)12-18(16(24)3)14-23-20-10-5-6-11-21(20)25/h5-14,25H,4H2,1-3H3/b23-14+
InChIKeyUEIOSOHWVYNZJL-OEAKJJBVSA-N
MW362.43 g/mol
LogP4.73
Rot. Bonds5

About ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 23880985) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID23880985
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nameethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccccc3O)c2C)c1
InChIInChI=1S/C22H22N2O3/c1-4-27-22(26)17-8-7-9-19(13-17)24-15(2)12-18(16(24)3)14-23-20-10-5-6-11-21(20)25/h5-14,25H,4H2,1-3H3/b23-14+
InChIKeyUEIOSOHWVYNZJL-OEAKJJBVSA-N
XLogP4.73
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 23742045
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3431990
ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate
CID 94845552
4-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25043484
ethyl 3-[3-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126252315
ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126006393
ethyl 3-[3-[(Z)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 988609
ethyl 3-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1207476
ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 126078666
ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126069557
ethyl 3-[3-[(E)-(4,6-dioxo-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126025525

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 23880985) is ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccccc3O)c2C)c1.
What is the InChIKey of ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is UEIOSOHWVYNZJL-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-4-27-22(26)17-8-7-9-19(13-17)24-15(2)12-18(16(24)3)14-23-20-10-5-6-11-21(20)25/h5-14,25H,4H2,1-3H3/b23-14+.
What are the key properties of ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 23880985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).