(E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide

C22H20N2O2 — CID 143459114

IUPAC(E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide
SMILESCCc1ccc(/C=C/C(=O)N=O)n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C22H20N2O2/c1-2-19-12-13-20(14-15-22(25)23-26)24(19)16-18-10-6-7-11-21(18)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3/b15-14+
InChIKeyFXUDOMYEPLTYBB-CCEZHUSRSA-N
MW344.41 g/mol
LogP5.07
Rot. Bonds6

About (E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide

(E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide (PubChem CID 143459114) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide
PubChem CID143459114
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name(E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide
SMILESCCc1ccc(/C=C/C(=O)N=O)n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C22H20N2O2/c1-2-19-12-13-20(14-15-22(25)23-26)24(19)16-18-10-6-7-11-21(18)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3/b15-14+
InChIKeyFXUDOMYEPLTYBB-CCEZHUSRSA-N
XLogP5.07
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide?
The IUPAC name of (E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide (CID 143459114) is (E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide.
What is the SMILES notation for (E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide?
The canonical SMILES for (E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide is CCc1ccc(/C=C/C(=O)N=O)n1Cc1ccccc1-c1ccccc1.
What is the InChIKey of (E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide?
The InChIKey is FXUDOMYEPLTYBB-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-2-19-12-13-20(14-15-22(25)23-26)24(19)16-18-10-6-7-11-21(18)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3/b15-14+.
What are the key properties of (E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide?
(E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide has a molecular weight of 344.41 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide is sourced from PubChem (CID 143459114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).