ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate

C22H26O3 — CID 69074158

IUPACethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C=CCCCOc2ccccc2)cc1
InChIInChI=1S/C22H26O3/c1-2-24-22(23)17-16-20-14-12-19(13-15-20)9-5-4-8-18-25-21-10-6-3-7-11-21/h3,5-7,9-15H,2,4,8,16-18H2,1H3
InChIKeyWGPRGGQTLZEDQM-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.05
Rot. Bonds10

About ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate

ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate (PubChem CID 69074158) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate
PubChem CID69074158
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Nameethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C=CCCCOc2ccccc2)cc1
InChIInChI=1S/C22H26O3/c1-2-24-22(23)17-16-20-14-12-19(13-15-20)9-5-4-8-18-25-21-10-6-3-7-11-21/h3,5-7,9-15H,2,4,8,16-18H2,1H3
InChIKeyWGPRGGQTLZEDQM-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.05
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

ethyl (E)-7-phenylhept-6-enoate
CID 134964924
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
5-phenoxypent-1-enylbenzene
CID 173201484
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678
3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
CID 170796668
methyl 3-[4-(6-aminohex-1-enyl)phenyl]propanoate
CID 54439046
methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate
CID 70523288
ethyl 3-phenylpropanoate;propanal
CID 90891703

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate (CID 69074158) is ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate is CCOC(=O)CCc1ccc(C=CCCCOc2ccccc2)cc1.
What is the InChIKey of ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate?
The InChIKey is WGPRGGQTLZEDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-2-24-22(23)17-16-20-14-12-19(13-15-20)9-5-4-8-18-25-21-10-6-3-7-11-21/h3,5-7,9-15H,2,4,8,16-18H2,1H3.
What are the key properties of ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate?
ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate has a molecular weight of 338.45 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate is sourced from PubChem (CID 69074158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).