1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one

C19H20O3 — CID 143158510

IUPAC1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1OCCOc1ccc(C)cc1
InChIInChI=1S/C19H20O3/c1-3-17(20)14-16-6-4-5-7-19(16)22-13-12-21-18-10-8-15(2)9-11-18/h3-11H,1,12-14H2,2H3
InChIKeyCSBYGSPDFWAJSB-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.75
Rot. Bonds8

About 1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one

1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one (PubChem CID 143158510) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one
PubChem CID143158510
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1OCCOc1ccc(C)cc1
InChIInChI=1S/C19H20O3/c1-3-17(20)14-16-6-4-5-7-19(16)22-13-12-21-18-10-8-15(2)9-11-18/h3-11H,1,12-14H2,2H3
InChIKeyCSBYGSPDFWAJSB-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one (CID 143158510) is 1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccccc1OCCOc1ccc(C)cc1.
What is the InChIKey of 1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one?
The InChIKey is CSBYGSPDFWAJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-3-17(20)14-16-6-4-5-7-19(16)22-13-12-21-18-10-8-15(2)9-11-18/h3-11H,1,12-14H2,2H3.
What are the key properties of 1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one?
1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one has a molecular weight of 296.37 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one is sourced from PubChem (CID 143158510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).