(E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one

C17H19NO — CID 19559153

IUPAC(E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H19NO/c1-2-3-4-5-8-17(19)15-9-11-16(12-10-15)18-13-6-7-14-18/h5-14H,2-4H2,1H3/b8-5+
InChIKeyFDDBKWNPZWDSHH-VMPITWQZSA-N
MW253.35 g/mol
LogP4.41
Rot. Bonds6

About (E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one

(E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one (PubChem CID 19559153) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is (E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one
PubChem CID19559153
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name(E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H19NO/c1-2-3-4-5-8-17(19)15-9-11-16(12-10-15)18-13-6-7-14-18/h5-14H,2-4H2,1H3/b8-5+
InChIKeyFDDBKWNPZWDSHH-VMPITWQZSA-N
XLogP4.41
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one?
The IUPAC name of (E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one (CID 19559153) is (E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one.
What is the SMILES notation for (E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one?
The canonical SMILES for (E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one is CCCC/C=C/C(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of (E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one?
The InChIKey is FDDBKWNPZWDSHH-VMPITWQZSA-N. The full InChI is InChI=1S/C17H19NO/c1-2-3-4-5-8-17(19)15-9-11-16(12-10-15)18-13-6-7-14-18/h5-14H,2-4H2,1H3/b8-5+.
What are the key properties of (E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one?
(E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one has a molecular weight of 253.35 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one is sourced from PubChem (CID 19559153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).