(Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one

C13H17NO2 — CID 7097926

IUPAC(Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(/C)N(C)C)cc1
InChIInChI=1S/C13H17NO2/c1-10(14(2)3)9-13(15)11-5-7-12(16-4)8-6-11/h5-9H,1-4H3/b10-9-
InChIKeyDJUXTNBTJAWVTB-KTKRTIGZSA-N
MW219.28 g/mol
LogP2.34
Rot. Bonds4

About (Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one

(Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one (PubChem CID 7097926) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one
PubChem CID7097926
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(/C)N(C)C)cc1
InChIInChI=1S/C13H17NO2/c1-10(14(2)3)9-13(15)11-5-7-12(16-4)8-6-11/h5-9H,1-4H3/b10-9-
InChIKeyDJUXTNBTJAWVTB-KTKRTIGZSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.34
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 (Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one (CID 7097926) is (Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one is COc1ccc(C(=O)/C=C(/C)N(C)C)cc1.
What is the InChIKey of (Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one?
The InChIKey is DJUXTNBTJAWVTB-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(14(2)3)9-13(15)11-5-7-12(16-4)8-6-11/h5-9H,1-4H3/b10-9-.
What are the key properties of (Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one?
(Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-1-(4-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 7097926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).