5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol

C32H48O5 — CID 10815635

IUPAC5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol
SMILESCCCCCCOc1cc(/C=C/c2cc(O)cc(O)c2)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C32H48O5/c1-4-7-10-13-18-35-30-23-27(17-16-26-21-28(33)25-29(34)22-26)24-31(36-19-14-11-8-5-2)32(30)37-20-15-12-9-6-3/h16-17,21-25,33-34H,4-15,18-20H2,1-3H3/b17-16+
InChIKeyOXPCACRNIMCARY-WUKNDPDISA-N
MW512.73 g/mol
LogP9.15
Rot. Bonds20

About 5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol

5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol (PubChem CID 10815635) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is 5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol
PubChem CID10815635
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol
SMILESCCCCCCOc1cc(/C=C/c2cc(O)cc(O)c2)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C32H48O5/c1-4-7-10-13-18-35-30-23-27(17-16-26-21-28(33)25-29(34)22-26)24-31(36-19-14-11-8-5-2)32(30)37-20-15-12-9-6-3/h16-17,21-25,33-34H,4-15,18-20H2,1-3H3/b17-16+
InChIKeyOXPCACRNIMCARY-WUKNDPDISA-N
XLogP9.15
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
CID 132542510
2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine
CID 122223352
3,4,5-trihexoxybenzaldehyde
CID 15316903
5-ethenyl-1,2,3-trihexoxybenzene
CID 132596911
4-hexoxy-3,5-dimethoxyphenol
CID 10244041
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol (CID 10815635) is 5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol is CCCCCCOc1cc(/C=C/c2cc(O)cc(O)c2)cc(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol?
The InChIKey is OXPCACRNIMCARY-WUKNDPDISA-N. The full InChI is InChI=1S/C32H48O5/c1-4-7-10-13-18-35-30-23-27(17-16-26-21-28(33)25-29(34)22-26)24-31(36-19-14-11-8-5-2)32(30)37-20-15-12-9-6-3/h16-17,21-25,33-34H,4-15,18-20H2,1-3H3/b17-16+.
What are the key properties of 5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol?
5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol has a molecular weight of 512.73 g/mol, XLogP of 9.15, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol is sourced from PubChem (CID 10815635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).