[buta-1,3-dienoxy(phenyl)methyl]benzene

C17H16O — CID 118966153

IUPAC[buta-1,3-dienoxy(phenyl)methyl]benzene
SMILESC=CC=COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O/c1-2-3-14-18-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h2-14,17H,1H2
InChIKeyQORAQKVXQUENFE-UHFFFAOYSA-N
MW236.31 g/mol
LogP4.49
Rot. Bonds5

About [buta-1,3-dienoxy(phenyl)methyl]benzene

[buta-1,3-dienoxy(phenyl)methyl]benzene (PubChem CID 118966153) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is [buta-1,3-dienoxy(phenyl)methyl]benzene.

Molecular Properties

Compound Name[buta-1,3-dienoxy(phenyl)methyl]benzene
PubChem CID118966153
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name[buta-1,3-dienoxy(phenyl)methyl]benzene
SMILESC=CC=COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O/c1-2-3-14-18-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h2-14,17H,1H2
InChIKeyQORAQKVXQUENFE-UHFFFAOYSA-N
XLogP4.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [buta-1,3-dienoxy(phenyl)methyl]benzene 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

4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline
CID 118966147
[ethenoxy(phenyl)methyl]benzene
CID 11401563
[chloro(ethenoxy)methyl]benzene
CID 175176601
2-(1-buta-1,3-dienoxyethyl)thiophene
CID 118966158
[phenyl(sulfanyloxy)methyl]benzene
CID 87556595
CID 173161446
CID 173161446
[phenyl(selanyloxy)methyl]benzene
CID 173319425
[(1R,2S)-1-ethenyl-2-phenylbut-3-enyl]benzene
CID 12573330
penta-1,4-dien-3-ylbenzene
CID 15879286
benzhydryloxyphosphane
CID 22639277
(3Z)-hexa-1,3,5-triene;methyl(diphenyl)sulfanium
CID 144703772
buta-1,3-dienyl(triphenyl)phosphanium
CID 2752732

Frequently Asked Questions

What is the IUPAC name of [buta-1,3-dienoxy(phenyl)methyl]benzene?
The IUPAC name of [buta-1,3-dienoxy(phenyl)methyl]benzene (CID 118966153) is [buta-1,3-dienoxy(phenyl)methyl]benzene.
What is the SMILES notation for [buta-1,3-dienoxy(phenyl)methyl]benzene?
The canonical SMILES for [buta-1,3-dienoxy(phenyl)methyl]benzene is C=CC=COC(c1ccccc1)c1ccccc1.
What is the InChIKey of [buta-1,3-dienoxy(phenyl)methyl]benzene?
The InChIKey is QORAQKVXQUENFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O/c1-2-3-14-18-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h2-14,17H,1H2.
What are the key properties of [buta-1,3-dienoxy(phenyl)methyl]benzene?
[buta-1,3-dienoxy(phenyl)methyl]benzene has a molecular weight of 236.31 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [buta-1,3-dienoxy(phenyl)methyl]benzene is sourced from PubChem (CID 118966153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).