4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one

C16H20O3 — CID 90356354

IUPAC4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one
SMILESCOc1ccc(C=CC(=O)CC2CCOCC2)cc1
InChIInChI=1S/C16H20O3/c1-18-16-6-3-13(4-7-16)2-5-15(17)12-14-8-10-19-11-9-14/h2-7,14H,8-12H2,1H3
InChIKeyDTCPMYRXUITIJJ-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.09
Rot. Bonds5

About 4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one

4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one (PubChem CID 90356354) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one
PubChem CID90356354
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one
SMILESCOc1ccc(C=CC(=O)CC2CCOCC2)cc1
InChIInChI=1S/C16H20O3/c1-18-16-6-3-13(4-7-16)2-5-15(17)12-14-8-10-19-11-9-14/h2-7,14H,8-12H2,1H3
InChIKeyDTCPMYRXUITIJJ-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one
CID 102521319
(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 62386800
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
3-(4-methoxyphenyl)-N-morpholin-4-ylprop-2-enamide
CID 5104066
(E)-3-(4-methoxyphenyl)-N-morpholin-4-ylprop-2-enamide
CID 6271180
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
CID 59090938
CID 59090938
CID 69129935
CID 69129935

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one?
The IUPAC name of 4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one (CID 90356354) is 4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one is COc1ccc(C=CC(=O)CC2CCOCC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one?
The InChIKey is DTCPMYRXUITIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-18-16-6-3-13(4-7-16)2-5-15(17)12-14-8-10-19-11-9-14/h2-7,14H,8-12H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one?
4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one has a molecular weight of 260.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-(oxan-4-yl)but-3-en-2-one is sourced from PubChem (CID 90356354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).