ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate

C21H20N2O2 — CID 50857831

IUPACethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccccc3)c2)c1
InChIInChI=1S/C21H20N2O2/c1-3-25-21(24)18-8-7-9-19(13-18)22-14-17-12-16(2)23(15-17)20-10-5-4-6-11-20/h4-15H,3H2,1-2H3/b22-14+
InChIKeyYAKHOZZZPTUZPW-HYARGMPZSA-N
MW332.40 g/mol
LogP4.71
Rot. Bonds5

About ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate

ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate (PubChem CID 50857831) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
PubChem CID50857831
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Nameethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccccc3)c2)c1
InChIInChI=1S/C21H20N2O2/c1-3-25-21(24)18-8-7-9-19(13-18)22-14-17-12-16(2)23(15-17)20-10-5-4-6-11-20/h4-15H,3H2,1-2H3/b22-14+
InChIKeyYAKHOZZZPTUZPW-HYARGMPZSA-N
XLogP4.71
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
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 ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate (CID 50857831) is ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate is CCOC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccccc3)c2)c1.
What is the InChIKey of ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate?
The InChIKey is YAKHOZZZPTUZPW-HYARGMPZSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-3-25-21(24)18-8-7-9-19(13-18)22-14-17-12-16(2)23(15-17)20-10-5-4-6-11-20/h4-15H,3H2,1-2H3/b22-14+.
What are the key properties of ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate?
ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate has a molecular weight of 332.40 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate is sourced from PubChem (CID 50857831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).