methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate

C18H18O3 — CID 125468649

IUPACmethyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/COCc2ccccc2)c1
InChIInChI=1S/C18H18O3/c1-20-18(19)17-11-5-9-15(13-17)10-6-12-21-14-16-7-3-2-4-8-16/h2-11,13H,12,14H2,1H3/b10-6+
InChIKeyPNLBWFAAYJYXEX-UXBLZVDNSA-N
MW282.34 g/mol
LogP3.70
Rot. Bonds6

About methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate

methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate (PubChem CID 125468649) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate
PubChem CID125468649
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Namemethyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/COCc2ccccc2)c1
InChIInChI=1S/C18H18O3/c1-20-18(19)17-11-5-9-15(13-17)10-6-12-21-14-16-7-3-2-4-8-16/h2-11,13H,12,14H2,1H3/b10-6+
InChIKeyPNLBWFAAYJYXEX-UXBLZVDNSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(E)-3-phenylmethoxyprop-1-enyl]phenyl]ethanone
CID 11230907
methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl 3-(phenylmethoxymethoxy)benzoate
CID 175253615
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 15531172
2,6-dimethoxy-4-(3-phenylmethoxyprop-1-enyl)phenol
CID 73182651
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
CID 8544540
3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate?
The IUPAC name of methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate (CID 125468649) is methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate?
The canonical SMILES for methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate is COC(=O)c1cccc(/C=C/COCc2ccccc2)c1.
What is the InChIKey of methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate?
The InChIKey is PNLBWFAAYJYXEX-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H18O3/c1-20-18(19)17-11-5-9-15(13-17)10-6-12-21-14-16-7-3-2-4-8-16/h2-11,13H,12,14H2,1H3/b10-6+.
What are the key properties of methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate?
methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate has a molecular weight of 282.34 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate is sourced from PubChem (CID 125468649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).