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

C29H32O5 — CID 10204857

IUPACethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC/C=C(\C)c2ccc(Oc3ccccc3)cc2)cc1)OCC
InChIInChI=1S/C29H32O5/c1-4-31-28(29(30)32-5-2)21-23-11-15-25(16-12-23)33-20-19-22(3)24-13-17-27(18-14-24)34-26-9-7-6-8-10-26/h6-19,28H,4-5,20-21H2,1-3H3/b22-19+
InChIKeyVHQYXHXLMLYEAY-ZBJSNUHESA-N
MW460.57 g/mol
LogP6.47
Rot. Bonds12

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

ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate (PubChem CID 10204857) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
PubChem CID10204857
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Nameethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC/C=C(\C)c2ccc(Oc3ccccc3)cc2)cc1)OCC
InChIInChI=1S/C29H32O5/c1-4-31-28(29(30)32-5-2)21-23-11-15-25(16-12-23)33-20-19-22(3)24-13-17-27(18-14-24)34-26-9-7-6-8-10-26/h6-19,28H,4-5,20-21H2,1-3H3/b22-19+
InChIKeyVHQYXHXLMLYEAY-ZBJSNUHESA-N
XLogP6.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate
CID 10228222
ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 90904748
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate
CID 22557617
2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
CID 69457142
ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 91275416
ethyl 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 22557577
ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate
CID 10275435
ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10120993
ethyl (2S)-3-[4-[3-(2,4-diphenylphenyl)but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 90940529
2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10159794
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
3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 18544038

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate (CID 10204857) is ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OC/C=C(\C)c2ccc(Oc3ccccc3)cc2)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate?
The InChIKey is VHQYXHXLMLYEAY-ZBJSNUHESA-N. The full InChI is InChI=1S/C29H32O5/c1-4-31-28(29(30)32-5-2)21-23-11-15-25(16-12-23)33-20-19-22(3)24-13-17-27(18-14-24)34-26-9-7-6-8-10-26/h6-19,28H,4-5,20-21H2,1-3H3/b22-19+.
What are the key properties of ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate has a molecular weight of 460.57 g/mol, XLogP of 6.47, 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-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate is sourced from PubChem (CID 10204857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).