ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate

C24H28O6 — CID 12559678

IUPACethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(/C=C/c2ccc(OCCC(=O)OCC)cc2)cc1
InChIInChI=1S/C24H28O6/c1-3-27-23(25)15-17-29-21-11-7-19(8-12-21)5-6-20-9-13-22(14-10-20)30-18-16-24(26)28-4-2/h5-14H,3-4,15-18H2,1-2H3/b6-5+
InChIKeyIBLLMUOKRFHXRL-AATRIKPKSA-N
MW412.48 g/mol
LogP4.52
Rot. Bonds12

About ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate

ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate (PubChem CID 12559678) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
PubChem CID12559678
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Nameethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(/C=C/c2ccc(OCCC(=O)OCC)cc2)cc1
InChIInChI=1S/C24H28O6/c1-3-27-23(25)15-17-29-21-11-7-19(8-12-21)5-6-20-9-13-22(14-10-20)30-18-16-24(26)28-4-2/h5-14H,3-4,15-18H2,1-2H3/b6-5+
InChIKeyIBLLMUOKRFHXRL-AATRIKPKSA-N
XLogP4.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 86193635
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate
CID 25126559
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate
CID 69074158
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963
1-(2-ethoxyethoxy)-4-[(E)-2-[4-(2-ethoxyethoxy)phenyl]ethenyl]benzene
CID 134394196
propyl 3-phenoxypropanoate
CID 43389568

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate?
The IUPAC name of ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate (CID 12559678) is ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate?
The canonical SMILES for ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate is CCOC(=O)CCOc1ccc(/C=C/c2ccc(OCCC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate?
The InChIKey is IBLLMUOKRFHXRL-AATRIKPKSA-N. The full InChI is InChI=1S/C24H28O6/c1-3-27-23(25)15-17-29-21-11-7-19(8-12-21)5-6-20-9-13-22(14-10-20)30-18-16-24(26)28-4-2/h5-14H,3-4,15-18H2,1-2H3/b6-5+.
What are the key properties of ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate?
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate has a molecular weight of 412.48 g/mol, XLogP of 4.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate is sourced from PubChem (CID 12559678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).