2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid

C26H22O8 — CID 68976102

IUPAC2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid
SMILESCOc1c(O)ccc(C(=O)O)c1-c1ccc(C=Cc2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
InChIInChI=1S/C26H22O8/c1-15(27)33-20-12-18(13-21(14-20)34-16(2)28)5-4-17-6-8-19(9-7-17)24-22(26(30)31)10-11-23(29)25(24)32-3/h4-14,29H,1-3H3,(H,30,31)
InChIKeyPMNXLQAQQGYSSC-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.79
Rot. Bonds7

About 2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid

2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid (PubChem CID 68976102) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid
PubChem CID68976102
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid
SMILESCOc1c(O)ccc(C(=O)O)c1-c1ccc(C=Cc2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
InChIInChI=1S/C26H22O8/c1-15(27)33-20-12-18(13-21(14-20)34-16(2)28)5-4-17-6-8-19(9-7-17)24-22(26(30)31)10-11-23(29)25(24)32-3/h4-14,29H,1-3H3,(H,30,31)
InChIKeyPMNXLQAQQGYSSC-UHFFFAOYSA-N
XLogP4.79
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
[3-acetyloxy-5-[2-(3,4,5-triacetyloxyphenyl)ethenyl]phenyl] acetate
CID 77188815
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate
CID 71712205
[2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 68612439
[4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 6918862
2,4-dihydroxy-3-methoxybenzoic acid
CID 3021603
[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 118227225
[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 126551286
[4-[(E)-2-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]ethenyl]phenyl] acetate
CID 140771666

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid?
The IUPAC name of 2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid (CID 68976102) is 2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid.
What is the SMILES notation for 2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid?
The canonical SMILES for 2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid is COc1c(O)ccc(C(=O)O)c1-c1ccc(C=Cc2cc(OC(C)=O)cc(OC(C)=O)c2)cc1.
What is the InChIKey of 2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid?
The InChIKey is PMNXLQAQQGYSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O8/c1-15(27)33-20-12-18(13-21(14-20)34-16(2)28)5-4-17-6-8-19(9-7-17)24-22(26(30)31)10-11-23(29)25(24)32-3/h4-14,29H,1-3H3,(H,30,31).
What are the key properties of 2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid?
2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid has a molecular weight of 462.45 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 68976102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).