(E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one

C17H19NO — CID 102332503

IUPAC(E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one
SMILESO=C(/C=C/CCCCc1ccccc1)n1cccc1
InChIInChI=1S/C17H19NO/c19-17(18-14-8-9-15-18)13-7-2-1-4-10-16-11-5-3-6-12-16/h3,5-9,11-15H,1-2,4,10H2/b13-7+
InChIKeySRZPNUBDJCKDBR-NTUHNPAUSA-N
MW253.35 g/mol
LogP4.10
Rot. Bonds6

About (E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one

(E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one (PubChem CID 102332503) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is (E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one.

Molecular Properties

Compound Name(E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one
PubChem CID102332503
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name(E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one
SMILESO=C(/C=C/CCCCc1ccccc1)n1cccc1
InChIInChI=1S/C17H19NO/c19-17(18-14-8-9-15-18)13-7-2-1-4-10-16-11-5-3-6-12-16/h3,5-9,11-15H,1-2,4,10H2/b13-7+
InChIKeySRZPNUBDJCKDBR-NTUHNPAUSA-N
XLogP4.10
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 ≤ 54.10
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one?
The IUPAC name of (E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one (CID 102332503) is (E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one.
What is the SMILES notation for (E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one?
The canonical SMILES for (E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one is O=C(/C=C/CCCCc1ccccc1)n1cccc1.
What is the InChIKey of (E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one?
The InChIKey is SRZPNUBDJCKDBR-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H19NO/c19-17(18-14-8-9-15-18)13-7-2-1-4-10-16-11-5-3-6-12-16/h3,5-9,11-15H,1-2,4,10H2/b13-7+.
What are the key properties of (E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one?
(E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one has a molecular weight of 253.35 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one is sourced from PubChem (CID 102332503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).