methyl 2-(4-benzylphenoxy)but-3-enoate

C18H18O3 — CID 132597591

IUPACmethyl 2-(4-benzylphenoxy)but-3-enoate
SMILESC=CC(Oc1ccc(Cc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C18H18O3/c1-3-17(18(19)20-2)21-16-11-9-15(10-12-16)13-14-7-5-4-6-8-14/h3-12,17H,1,13H2,2H3
InChIKeyGHMCVKWHZXYXHA-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.38
Rot. Bonds6

About methyl 2-(4-benzylphenoxy)but-3-enoate

methyl 2-(4-benzylphenoxy)but-3-enoate (PubChem CID 132597591) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-(4-benzylphenoxy)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-(4-benzylphenoxy)but-3-enoate
PubChem CID132597591
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Namemethyl 2-(4-benzylphenoxy)but-3-enoate
SMILESC=CC(Oc1ccc(Cc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C18H18O3/c1-3-17(18(19)20-2)21-16-11-9-15(10-12-16)13-14-7-5-4-6-8-14/h3-12,17H,1,13H2,2H3
InChIKeyGHMCVKWHZXYXHA-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-bromophenoxy)but-3-enoate
CID 132597597
methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate
CID 142868896
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
methyl 2-(4-benzylphenyl)-4-oxobutanoate
CID 142839906
methyl (2Z)-2-[(4-benzylphenyl)methylidene]-3-phenoxybutanoate
CID 165157646
2-(4-benzylphenoxy)-N-methylpropan-1-amine
CID 62441040
1-benzyl-4-methoxybenzene;1-hydroxypropan-2-yl prop-2-enoate
CID 175225136
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
methyl 2-[(dibenzylamino)methyl]but-3-enoate
CID 10924921
1-benzyl-4-ethenoxybenzene
CID 21364304
3-(4-benzylphenoxy)-2-(methylamino)propanoic acid
CID 62273170
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzylphenoxy)but-3-enoate?
The IUPAC name of methyl 2-(4-benzylphenoxy)but-3-enoate (CID 132597591) is methyl 2-(4-benzylphenoxy)but-3-enoate.
What is the SMILES notation for methyl 2-(4-benzylphenoxy)but-3-enoate?
The canonical SMILES for methyl 2-(4-benzylphenoxy)but-3-enoate is C=CC(Oc1ccc(Cc2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-benzylphenoxy)but-3-enoate?
The InChIKey is GHMCVKWHZXYXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-3-17(18(19)20-2)21-16-11-9-15(10-12-16)13-14-7-5-4-6-8-14/h3-12,17H,1,13H2,2H3.
What are the key properties of methyl 2-(4-benzylphenoxy)but-3-enoate?
methyl 2-(4-benzylphenoxy)but-3-enoate has a molecular weight of 282.34 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzylphenoxy)but-3-enoate is sourced from PubChem (CID 132597591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).