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

C44H50O8 — CID 90692017

IUPACethyl (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
SMILESCCOC(=O)[C@H](Cc1ccc(OCC=C(C)C#Cc2cccc(C#CC(C)=CCOc3ccc(C[C@H](OCC)C(=O)OCC)cc3)c2)cc1)OCC
InChIInChI=1S/C44H50O8/c1-7-47-41(43(45)49-9-3)31-37-18-22-39(23-19-37)51-28-26-33(5)14-16-35-12-11-13-36(30-35)17-15-34(6)27-29-52-40-24-20-38(21-25-40)32-42(48-8-2)44(46)50-10-4/h11-13,18-27,30,41-42H,7-10,28-29,31-32H2,1-6H3/t41-,42-/m0/s1
InChIKeyCSVWDJRRCFERKX-COCZKOEFSA-N
MW706.88 g/mol
LogP7.46
Rot. Bonds18

About 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

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 (PubChem CID 90692017) has the molecular formula C44H50O8 and a molecular weight of 706.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID90692017
Molecular FormulaC44H50O8
Molecular Weight706.88 g/mol
Exact Mass706.35
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](Cc1ccc(OCC=C(C)C#Cc2cccc(C#CC(C)=CCOc3ccc(C[C@H](OCC)C(=O)OCC)cc3)c2)cc1)OCC
InChIInChI=1S/C44H50O8/c1-7-47-41(43(45)49-9-3)31-37-18-22-39(23-19-37)51-28-26-33(5)14-16-35-12-11-13-36(30-35)17-15-34(6)27-29-52-40-24-20-38(21-25-40)32-42(48-8-2)44(46)50-10-4/h11-13,18-27,30,41-42H,7-10,28-29,31-32H2,1-6H3/t41-,42-/m0/s1
InChIKeyCSVWDJRRCFERKX-COCZKOEFSA-N
XLogP7.46
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.88
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 58841872
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841821
2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid
CID 10283812
3-[4-[(E)-5-[4-[4-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 58864661
(2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid
CID 10273235
ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10280973
ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 87841499
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857
3-[4-[(Z)-5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 10165452
3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 85332516
3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 21102408

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](Cc1ccc(OCC=C(C)C#Cc2cccc(C#CC(C)=CCOc3ccc(C[C@H](OCC)C(=O)OCC)cc3)c2)cc1)OCC.
What is the InChIKey of 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?
The InChIKey is CSVWDJRRCFERKX-COCZKOEFSA-N. The full InChI is InChI=1S/C44H50O8/c1-7-47-41(43(45)49-9-3)31-37-18-22-39(23-19-37)51-28-26-33(5)14-16-35-12-11-13-36(30-35)17-15-34(6)27-29-52-40-24-20-38(21-25-40)32-42(48-8-2)44(46)50-10-4/h11-13,18-27,30,41-42H,7-10,28-29,31-32H2,1-6H3/t41-,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 706.88 g/mol, XLogP of 7.46, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90692017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).