1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene

C18H18O — CID 135062070

IUPAC1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene
SMILESC=CC/C=C(/Oc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C18H18O/c1-3-4-13-18(16-10-6-5-7-11-16)19-17-12-8-9-15(2)14-17/h3,5-14H,1,4H2,2H3/b18-13+
InChIKeyRZIITIOBQIIFGK-QGOAFFKASA-N
MW250.34 g/mol
LogP4.99
Rot. Bonds5

About 1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene

1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene (PubChem CID 135062070) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene.

Molecular Properties

Compound Name1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene
PubChem CID135062070
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene
SMILESC=CC/C=C(/Oc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C18H18O/c1-3-4-13-18(16-10-6-5-7-11-16)19-17-12-8-9-15(2)14-17/h3,5-14H,1,4H2,2H3/b18-13+
InChIKeyRZIITIOBQIIFGK-QGOAFFKASA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]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

ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
penta-1,4-diene;1,3-xylene
CID 173131413
ethene;1-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxybenzene
CID 142857117
(3-methylphenyl) N-benzoylcarbamate
CID 790837
ethenyl-bis(3-methylphenoxy)borane
CID 68503964
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
1-methyl-3-[(E)-2-phenylhex-1-enoxy]benzene
CID 72711989
bis(3-methylphenyl) pentanedioate
CID 70246036
ethyl-(3-methylphenoxy)borinic acid
CID 175058846
1-methyl-3-phenoxybenzene;hydrochloride
CID 175116002
1-(3-methylphenyl)but-3-en-1-one
CID 61380184

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene?
The IUPAC name of 1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene (CID 135062070) is 1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene.
What is the SMILES notation for 1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene?
The canonical SMILES for 1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene is C=CC/C=C(/Oc1cccc(C)c1)c1ccccc1.
What is the InChIKey of 1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene?
The InChIKey is RZIITIOBQIIFGK-QGOAFFKASA-N. The full InChI is InChI=1S/C18H18O/c1-3-4-13-18(16-10-6-5-7-11-16)19-17-12-8-9-15(2)14-17/h3,5-14H,1,4H2,2H3/b18-13+.
What are the key properties of 1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene?
1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene has a molecular weight of 250.34 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1E)-1-phenylpenta-1,4-dienoxy]benzene is sourced from PubChem (CID 135062070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).