methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate

C28H38O10 — CID 68981232

IUPACmethyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2ccc(OCCOCCOCCO)c(OCCOCCOCCO)c2)cc1
InChIInChI=1S/C28H38O10/c1-32-28(31)25-7-4-23(5-8-25)2-3-24-6-9-26(37-20-18-35-16-14-33-12-10-29)27(22-24)38-21-19-36-17-15-34-13-11-30/h2-9,22,29-30H,10-21H2,1H3/b3-2+
InChIKeyCNRSONAYJXDQPJ-NSCUHMNNSA-N
MW534.60 g/mol
LogP2.45
Rot. Bonds21

About methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate

methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate (PubChem CID 68981232) has the molecular formula C28H38O10 and a molecular weight of 534.60 g/mol. Its IUPAC name is methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate
PubChem CID68981232
Molecular FormulaC28H38O10
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC Namemethyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2ccc(OCCOCCOCCO)c(OCCOCCOCCO)c2)cc1
InChIInChI=1S/C28H38O10/c1-32-28(31)25-7-4-23(5-8-25)2-3-24-6-9-26(37-20-18-35-16-14-33-12-10-29)27(22-24)38-21-19-36-17-15-34-13-11-30/h2-9,22,29-30H,10-21H2,1H3/b3-2+
InChIKeyCNRSONAYJXDQPJ-NSCUHMNNSA-N
XLogP2.45
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate
CID 91216222
methyl 4-[(E)-2-[2-(2-hydroxyethoxy)ethoxy]ethenyl]benzoate
CID 122582556
tert-butyl 4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[(1E,6E)-7-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]butanoate
CID 147691140
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoate
CID 122582432
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
2-[2-(2-hydroxyethoxy)-4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]ethanol
CID 101005092
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
3-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-4-(methylamino)benzaldehyde
CID 14942293
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate (CID 68981232) is methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2ccc(OCCOCCOCCO)c(OCCOCCOCCO)c2)cc1.
What is the InChIKey of methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate?
The InChIKey is CNRSONAYJXDQPJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H38O10/c1-32-28(31)25-7-4-23(5-8-25)2-3-24-6-9-26(37-20-18-35-16-14-33-12-10-29)27(22-24)38-21-19-36-17-15-34-13-11-30/h2-9,22,29-30H,10-21H2,1H3/b3-2+.
What are the key properties of methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate?
methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate has a molecular weight of 534.60 g/mol, XLogP of 2.45, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate is sourced from PubChem (CID 68981232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).