ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate

C17H20N2O3 — CID 136657562

IUPACethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(/N=C\c2cccc(C)c2O)c1C
InChIInChI=1S/C17H20N2O3/c1-5-22-17(21)15-9-12(3)19(13(15)4)18-10-14-8-6-7-11(2)16(14)20/h6-10,20H,5H2,1-4H3/b18-10-
InChIKeyKFDQJCVNOLPLPR-ZDLGFXPLSA-N
MW300.36 g/mol
LogP3.18
Rot. Bonds4

About ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 136657562) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID136657562
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(/N=C\c2cccc(C)c2O)c1C
InChIInChI=1S/C17H20N2O3/c1-5-22-17(21)15-9-12(3)19(13(15)4)18-10-14-8-6-7-11(2)16(14)20/h6-10,20H,5H2,1-4H3/b18-10-
InChIKeyKFDQJCVNOLPLPR-ZDLGFXPLSA-N
XLogP3.18
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(E)-(3-anthracen-9-yl-2-hydroxyphenyl)methylideneamino]-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylate;ethyl 1-[(E)-(3-anthracen-9-yl-2-hydroxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate;ethyl 1-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate
CID 172963547
1-[1-[(E)-(3-anthracen-9-yl-2-hydroxyphenyl)methylideneamino]-5-(2,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone;1-[1-[(E)-(3-anthracen-9-yl-2-hydroxyphenyl)methylideneamino]-2,5-dimethylpyrrol-3-yl]ethanone;2-anthracen-9-yl-6-[(E)-pyrrol-1-yliminomethyl]phenol;ethyl 1-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-methyl-2-phenylpyrrole-3-carboxylate
CID 172932314
ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate
CID 142013889
ethyl 1,2,5-trimethylpyrrole-3-carboxylate
CID 2322899
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
CID 135657427
2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol;tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)
CID 172917852
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
3-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 936802
3-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 936423
methyl N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]carbamate
CID 135578391

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate (CID 136657562) is ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(/N=C\c2cccc(C)c2O)c1C.
What is the InChIKey of ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is KFDQJCVNOLPLPR-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-5-22-17(21)15-9-12(3)19(13(15)4)18-10-14-8-6-7-11(2)16(14)20/h6-10,20H,5H2,1-4H3/b18-10-.
What are the key properties of ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 136657562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).