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

C16H18N2O4 — CID 899954

IUPACethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1O
InChIInChI=1S/C16H18N2O4/c1-4-22-16(20)14-10(2)18-13(15(14)19)9-17-11-5-7-12(21-3)8-6-11/h5-9,18-19H,4H2,1-3H3/b17-9+
InChIKeyKXVREXUAKZRPPC-RQZCQDPDSA-N
MW302.33 g/mol
LogP2.96
Rot. Bonds5

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

ethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 899954) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID899954
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1O
InChIInChI=1S/C16H18N2O4/c1-4-22-16(20)14-10(2)18-13(15(14)19)9-17-11-5-7-12(21-3)8-6-11/h5-9,18-19H,4H2,1-3H3/b17-9+
InChIKeyKXVREXUAKZRPPC-RQZCQDPDSA-N
XLogP2.96
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.96
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 ethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 899954) is ethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1O.
What is the InChIKey of ethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is KXVREXUAKZRPPC-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-22-16(20)14-10(2)18-13(15(14)19)9-17-11-5-7-12(21-3)8-6-11/h5-9,18-19H,4H2,1-3H3/b17-9+.
What are the key properties of ethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 899954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).