methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate

C21H24O3 — CID 46735447

IUPACmethyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate
SMILESCOC(=O)c1c(/C=C/CCCCc2ccccc2)cccc1OC
InChIInChI=1S/C21H24O3/c1-23-19-16-10-15-18(20(19)21(22)24-2)14-9-4-3-6-11-17-12-7-5-8-13-17/h5,7-10,12-16H,3-4,6,11H2,1-2H3/b14-9+
InChIKeyXFEZXZNKWLESRT-NTEUORMPSA-N
MW324.42 g/mol
LogP4.91
Rot. Bonds8

About methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate

methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate (PubChem CID 46735447) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate
PubChem CID46735447
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Namemethyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate
SMILESCOC(=O)c1c(/C=C/CCCCc2ccccc2)cccc1OC
InChIInChI=1S/C21H24O3/c1-23-19-16-10-15-18(20(19)21(22)24-2)14-9-4-3-6-11-17-12-7-5-8-13-17/h5,7-10,12-16H,3-4,6,11H2,1-2H3/b14-9+
InChIKeyXFEZXZNKWLESRT-NTEUORMPSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.91
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

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N-(2-methoxyphenyl)-6-phenylhex-2-enamide
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1-(2,6-dimethoxyphenyl)-3-(4-phenylbutyl)urea
CID 108868115
2-methoxy-6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate?
The IUPAC name of methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate (CID 46735447) is methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate?
The canonical SMILES for methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate is COC(=O)c1c(/C=C/CCCCc2ccccc2)cccc1OC.
What is the InChIKey of methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate?
The InChIKey is XFEZXZNKWLESRT-NTEUORMPSA-N. The full InChI is InChI=1S/C21H24O3/c1-23-19-16-10-15-18(20(19)21(22)24-2)14-9-4-3-6-11-17-12-7-5-8-13-17/h5,7-10,12-16H,3-4,6,11H2,1-2H3/b14-9+.
What are the key properties of methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate?
methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate has a molecular weight of 324.42 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate is sourced from PubChem (CID 46735447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).