ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate

C28H30O5 — CID 10275435

IUPACethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC/C=C/c2cccc(Oc3ccccc3)c2)cc1)OCC
InChIInChI=1S/C28H30O5/c1-3-30-27(28(29)31-4-2)21-23-15-17-24(18-16-23)32-19-9-11-22-10-8-14-26(20-22)33-25-12-6-5-7-13-25/h5-18,20,27H,3-4,19,21H2,1-2H3/b11-9+
InChIKeySSAIWJRJLTUQFW-PKNBQFBNSA-N
MW446.54 g/mol
LogP6.08
Rot. Bonds12

About ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate (PubChem CID 10275435) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate
PubChem CID10275435
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Nameethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC/C=C/c2cccc(Oc3ccccc3)c2)cc1)OCC
InChIInChI=1S/C28H30O5/c1-3-30-27(28(29)31-4-2)21-23-15-17-24(18-16-23)32-19-9-11-22-10-8-14-26(20-22)33-25-12-6-5-7-13-25/h5-18,20,27H,3-4,19,21H2,1-2H3/b11-9+
InChIKeySSAIWJRJLTUQFW-PKNBQFBNSA-N
XLogP6.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10280973
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857
ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate
CID 10115113
ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate
CID 87999663
ethyl 3-[4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10135257
ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 87841499
ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate
CID 176886544
ethyl (2S)-3-[4-[5-[3-[5-[4-[(2S)-2,3-diethoxy-3-oxopropyl]phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoate
CID 90692017
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate
CID 10228222
3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 76723954
ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 58841872
2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid
CID 91044572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate (CID 10275435) is ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OC/C=C/c2cccc(Oc3ccccc3)c2)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate?
The InChIKey is SSAIWJRJLTUQFW-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H30O5/c1-3-30-27(28(29)31-4-2)21-23-15-17-24(18-16-23)32-19-9-11-22-10-8-14-26(20-22)33-25-12-6-5-7-13-25/h5-18,20,27H,3-4,19,21H2,1-2H3/b11-9+.
What are the key properties of ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate has a molecular weight of 446.54 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate is sourced from PubChem (CID 10275435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).