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

C20H18N2O4 — CID 1489399

IUPACmethyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H18N2O4/c1-13-18(20(24)25-2)17(19(23)22-13)12-21-14-8-10-16(11-9-14)26-15-6-4-3-5-7-15/h3-12,22-23H,1-2H3/b21-12+
InChIKeyQAYPDPHEZGWBEA-CIAFOILYSA-N
MW350.37 g/mol
LogP4.36
Rot. Bonds5

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

methyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate (PubChem CID 1489399) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate
PubChem CID1489399
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namemethyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H18N2O4/c1-13-18(20(24)25-2)17(19(23)22-13)12-21-14-8-10-16(11-9-14)26-15-6-4-3-5-7-15/h3-12,22-23H,1-2H3/b21-12+
InChIKeyQAYPDPHEZGWBEA-CIAFOILYSA-N
XLogP4.36
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate (CID 1489399) is methyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of methyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate?
The InChIKey is QAYPDPHEZGWBEA-CIAFOILYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13-18(20(24)25-2)17(19(23)22-13)12-21-14-8-10-16(11-9-14)26-15-6-4-3-5-7-15/h3-12,22-23H,1-2H3/b21-12+.
What are the key properties of methyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate?
methyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-methyl-4-[(4-phenoxyphenyl)iminomethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 1489399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).