(3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one

C17H21NO — CID 163186899

IUPAC(3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one
SMILESCN1CCC[C@@H]1CC(=O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C17H21NO/c1-18-13-7-11-16(18)14-17(19)12-6-5-10-15-8-3-2-4-9-15/h2-6,8-10,12,16H,7,11,13-14H2,1H3/b10-5+,12-6+/t16-/m1/s1
InChIKeyPEYDJQPYPIFSAO-OHXLYVNLSA-N
MW255.36 g/mol
LogP3.31
Rot. Bonds5

About (3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one

(3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one (PubChem CID 163186899) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one
PubChem CID163186899
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one
SMILESCN1CCC[C@@H]1CC(=O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C17H21NO/c1-18-13-7-11-16(18)14-17(19)12-6-5-10-15-8-3-2-4-9-15/h2-6,8-10,12,16H,7,11,13-14H2,1H3/b10-5+,12-6+/t16-/m1/s1
InChIKeyPEYDJQPYPIFSAO-OHXLYVNLSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one (CID 163186899) is (3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one is CN1CCC[C@@H]1CC(=O)/C=C/C=C/c1ccccc1.
What is the InChIKey of (3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one?
The InChIKey is PEYDJQPYPIFSAO-OHXLYVNLSA-N. The full InChI is InChI=1S/C17H21NO/c1-18-13-7-11-16(18)14-17(19)12-6-5-10-15-8-3-2-4-9-15/h2-6,8-10,12,16H,7,11,13-14H2,1H3/b10-5+,12-6+/t16-/m1/s1.
What are the key properties of (3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one?
(3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one has a molecular weight of 255.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one is sourced from PubChem (CID 163186899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).