methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate

C17H20N2O3 — CID 1489406

IUPACmethyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(C(C)C)cc1
InChIInChI=1S/C17H20N2O3/c1-10(2)12-5-7-13(8-6-12)18-9-14-15(17(21)22-4)11(3)19-16(14)20/h5-10,19-20H,1-4H3/b18-9+
InChIKeyRDXKBMBEBKTNHQ-GIJQJNRQSA-N
MW300.36 g/mol
LogP3.69
Rot. Bonds4

About methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate

methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate (PubChem CID 1489406) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate
PubChem CID1489406
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(C(C)C)cc1
InChIInChI=1S/C17H20N2O3/c1-10(2)12-5-7-13(8-6-12)18-9-14-15(17(21)22-4)11(3)19-16(14)20/h5-10,19-20H,1-4H3/b18-9+
InChIKeyRDXKBMBEBKTNHQ-GIJQJNRQSA-N
XLogP3.69
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate (CID 1489406) is methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate?
The InChIKey is RDXKBMBEBKTNHQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-10(2)12-5-7-13(8-6-12)18-9-14-15(17(21)22-4)11(3)19-16(14)20/h5-10,19-20H,1-4H3/b18-9+.
What are the key properties of methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate?
methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 1489406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).