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

C30H34O6 — CID 10228222

IUPACethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC/C=C(\C)c2ccc(Oc3ccc(OC)cc3)cc2)cc1)OCC
InChIInChI=1S/C30H34O6/c1-5-33-29(30(31)34-6-2)21-23-7-11-26(12-8-23)35-20-19-22(3)24-9-13-27(14-10-24)36-28-17-15-25(32-4)16-18-28/h7-19,29H,5-6,20-21H2,1-4H3/b22-19+
InChIKeyDTSCMTRWAMRMAS-ZBJSNUHESA-N
MW490.60 g/mol
LogP6.48
Rot. Bonds13

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

ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate (PubChem CID 10228222) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate
PubChem CID10228222
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Nameethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC/C=C(\C)c2ccc(Oc3ccc(OC)cc3)cc2)cc1)OCC
InChIInChI=1S/C30H34O6/c1-5-33-29(30(31)34-6-2)21-23-7-11-26(12-8-23)35-20-19-22(3)24-9-13-27(14-10-24)36-28-17-15-25(32-4)16-18-28/h7-19,29H,5-6,20-21H2,1-4H3/b22-19+
InChIKeyDTSCMTRWAMRMAS-ZBJSNUHESA-N
XLogP6.48
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857
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
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 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10120993
2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
CID 69457142
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 (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate
CID 176886544
2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10159794
3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 18544038
ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate
CID 10275435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate (CID 10228222) is ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OC/C=C(\C)c2ccc(Oc3ccc(OC)cc3)cc2)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate?
The InChIKey is DTSCMTRWAMRMAS-ZBJSNUHESA-N. The full InChI is InChI=1S/C30H34O6/c1-5-33-29(30(31)34-6-2)21-23-7-11-26(12-8-23)35-20-19-22(3)24-9-13-27(14-10-24)36-28-17-15-25(32-4)16-18-28/h7-19,29H,5-6,20-21H2,1-4H3/b22-19+.
What are the key properties of ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate has a molecular weight of 490.60 g/mol, XLogP of 6.48, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate is sourced from PubChem (CID 10228222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).