[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate

C38H40O8 — CID 160550826

IUPAC[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.COc1cc(/C=C/c2ccc(OC(=O)C(C)C)cc2)cc(CO)c1
InChIInChI=1S/C20H22O4.C18H18O4/c1-14(2)20(22)24-18-8-6-15(7-9-18)4-5-16-10-17(13-21)12-19(11-16)23-3;1-12(2)18(21)22-17-7-5-13(6-8-17)3-4-14-9-15(19)11-16(20)10-14/h4-12,14,21H,13H2,1-3H3;3-12,19-20H,1-2H3/b5-4+;4-3+
InChIKeyQYAWETIXTMUDBV-FKGCTPSKSA-N
MW624.73 g/mol
LogP7.75
Rot. Bonds10

About [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate

[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate (PubChem CID 160550826) has the molecular formula C38H40O8 and a molecular weight of 624.73 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate
PubChem CID160550826
Molecular FormulaC38H40O8
Molecular Weight624.73 g/mol
Exact Mass624.27
IUPAC Name[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.COc1cc(/C=C/c2ccc(OC(=O)C(C)C)cc2)cc(CO)c1
InChIInChI=1S/C20H22O4.C18H18O4/c1-14(2)20(22)24-18-8-6-15(7-9-18)4-5-16-10-17(13-21)12-19(11-16)23-3;1-12(2)18(21)22-17-7-5-13(6-8-17)3-4-14-9-15(19)11-16(20)10-14/h4-12,14,21H,13H2,1-3H3;3-12,19-20H,1-2H3/b5-4+;4-3+
InChIKeyQYAWETIXTMUDBV-FKGCTPSKSA-N
XLogP7.75
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate with MolForge

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Related Compounds

[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
methane;3-methoxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]phenol;3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenol
CID 159204290
4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol
CID 176845664
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
CID 46190957
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 78127654
[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 126551286
3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(trideuteriomethoxy)phenol
CID 175345045
2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl]acetamide
CID 68956435
4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]phenol
CID 58288557
2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid
CID 176907777
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate (CID 160550826) is [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.COc1cc(/C=C/c2ccc(OC(=O)C(C)C)cc2)cc(CO)c1.
What is the InChIKey of [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate?
The InChIKey is QYAWETIXTMUDBV-FKGCTPSKSA-N. The full InChI is InChI=1S/C20H22O4.C18H18O4/c1-14(2)20(22)24-18-8-6-15(7-9-18)4-5-16-10-17(13-21)12-19(11-16)23-3;1-12(2)18(21)22-17-7-5-13(6-8-17)3-4-14-9-15(19)11-16(20)10-14/h4-12,14,21H,13H2,1-3H3;3-12,19-20H,1-2H3/b5-4+;4-3+.
What are the key properties of [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate?
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate has a molecular weight of 624.73 g/mol, XLogP of 7.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 160550826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).