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

C13H17NO2 — CID 13091149

IUPAC(Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C(=C/N(C)C)C(C)=O)cc1
InChIInChI=1S/C13H17NO2/c1-10(15)13(9-14(2)3)11-5-7-12(16-4)8-6-11/h5-9H,1-4H3/b13-9+
InChIKeyKEGMAEFVJNPESF-UKTHLTGXSA-N
MW219.28 g/mol
LogP2.19
Rot. Bonds4

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

(Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one (PubChem CID 13091149) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one
PubChem CID13091149
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C(=C/N(C)C)C(C)=O)cc1
InChIInChI=1S/C13H17NO2/c1-10(15)13(9-14(2)3)11-5-7-12(16-4)8-6-11/h5-9H,1-4H3/b13-9+
InChIKeyKEGMAEFVJNPESF-UKTHLTGXSA-N
XLogP2.19
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 ≤ 52.19
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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Related Compounds

4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one
CID 70412784
(E)-3-(dimethylamino)-2-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 15729872
methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate
CID 54335728
(E)-3-(dimethylamino)-2-fluoro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 70037826
methyl (Z)-3-(4-methoxy-N-methylanilino)-2-(4-methoxyphenyl)prop-2-enoate
CID 166437517
(Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one
CID 11793849
4-methoxy-N'-(4-methoxybenzoyl)-N,N'-dimethylbenzohydrazide
CID 14949074
(E)-2,3-bis(4-methoxyphenyl)prop-2-enamide
CID 11358044
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
[(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate
CID 154722815
2-(4-methoxyphenyl)-N,N-dimethyl-2-oxoethanethioamide
CID 15272504
4-(dimethylamino)-3-pyridazin-4-ylbut-3-en-2-one
CID 123292809

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one?
The IUPAC name of (Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one (CID 13091149) is (Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for (Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one is COc1ccc(/C(=C/N(C)C)C(C)=O)cc1.
What is the InChIKey of (Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one?
The InChIKey is KEGMAEFVJNPESF-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(15)13(9-14(2)3)11-5-7-12(16-4)8-6-11/h5-9H,1-4H3/b13-9+.
What are the key properties of (Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one?
(Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one has a molecular weight of 219.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 13091149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).