(E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one

C15H21NO2 — CID 70608998

IUPAC(E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one
SMILESCCN(/C=C(/C(=O)COC)c1ccccc1)CC
InChIInChI=1S/C15H21NO2/c1-4-16(5-2)11-14(15(17)12-18-3)13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3/b14-11+
InChIKeyGEKVLKDNXULAGB-SDNWHVSQSA-N
MW247.34 g/mol
LogP2.58
Rot. Bonds7

About (E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one

(E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one (PubChem CID 70608998) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one
PubChem CID70608998
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one
SMILESCCN(/C=C(/C(=O)COC)c1ccccc1)CC
InChIInChI=1S/C15H21NO2/c1-4-16(5-2)11-14(15(17)12-18-3)13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3/b14-11+
InChIKeyGEKVLKDNXULAGB-SDNWHVSQSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.58
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)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one?
The IUPAC name of (E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one (CID 70608998) is (E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one?
The canonical SMILES for (E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one is CCN(/C=C(/C(=O)COC)c1ccccc1)CC.
What is the InChIKey of (E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one?
The InChIKey is GEKVLKDNXULAGB-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-16(5-2)11-14(15(17)12-18-3)13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3/b14-11+.
What are the key properties of (E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one?
(E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one has a molecular weight of 247.34 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one is sourced from PubChem (CID 70608998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).