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

C13H17NO3 — CID 139219578

IUPAC(Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one
SMILESCOc1cccc(O/C(=C\N(C)C)C(C)=O)c1
InChIInChI=1S/C13H17NO3/c1-10(15)13(9-14(2)3)17-12-7-5-6-11(8-12)16-4/h5-9H,1-4H3/b13-9-
InChIKeyNDJZZRQKVIARFS-LCYFTJDESA-N
MW235.28 g/mol
LogP2.07
Rot. Bonds5

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

(Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one (PubChem CID 139219578) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one
PubChem CID139219578
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one
SMILESCOc1cccc(O/C(=C\N(C)C)C(C)=O)c1
InChIInChI=1S/C13H17NO3/c1-10(15)13(9-14(2)3)17-12-7-5-6-11(8-12)16-4/h5-9H,1-4H3/b13-9-
InChIKeyNDJZZRQKVIARFS-LCYFTJDESA-N
XLogP2.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one?
The IUPAC name of (Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one (CID 139219578) is (Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one?
The canonical SMILES for (Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one is COc1cccc(O/C(=C\N(C)C)C(C)=O)c1.
What is the InChIKey of (Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one?
The InChIKey is NDJZZRQKVIARFS-LCYFTJDESA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(15)13(9-14(2)3)17-12-7-5-6-11(8-12)16-4/h5-9H,1-4H3/b13-9-.
What are the key properties of (Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one?
(Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one has a molecular weight of 235.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-3-(3-methoxyphenoxy)but-3-en-2-one is sourced from PubChem (CID 139219578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).