2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid

C25H24O5 — CID 176907777

IUPAC2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(CC(=O)O)cc3)c2)cc1
InChIInChI=1S/C25H24O5/c1-28-22-11-9-18(10-12-22)3-8-21-13-23(29-2)16-24(14-21)30-17-20-6-4-19(5-7-20)15-25(26)27/h3-14,16H,15,17H2,1-2H3,(H,26,27)/b8-3+
InChIKeyIPJBSWAQWHJDNG-FPYGCLRLSA-N
MW404.46 g/mol
LogP5.08
Rot. Bonds9

About 2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid

2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid (PubChem CID 176907777) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid
PubChem CID176907777
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(CC(=O)O)cc3)c2)cc1
InChIInChI=1S/C25H24O5/c1-28-22-11-9-18(10-12-22)3-8-21-13-23(29-2)16-24(14-21)30-17-20-6-4-19(5-7-20)15-25(26)27/h3-14,16H,15,17H2,1-2H3,(H,26,27)/b8-3+
InChIKeyIPJBSWAQWHJDNG-FPYGCLRLSA-N
XLogP5.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid
CID 176907793
2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane
CID 145426208
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
1,3-bis(phenylmethoxy)-5-[2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 53395274
(2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid
CID 176907768
2-[4-(naphthalen-2-yloxymethyl)phenyl]acetic acid
CID 20984477
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
1-methoxy-3-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-phenylmethoxybenzene
CID 141466658
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid
CID 20986298
3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 141162132

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid (CID 176907777) is 2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid is COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(CC(=O)O)cc3)c2)cc1.
What is the InChIKey of 2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid?
The InChIKey is IPJBSWAQWHJDNG-FPYGCLRLSA-N. The full InChI is InChI=1S/C25H24O5/c1-28-22-11-9-18(10-12-22)3-8-21-13-23(29-2)16-24(14-21)30-17-20-6-4-19(5-7-20)15-25(26)27/h3-14,16H,15,17H2,1-2H3,(H,26,27)/b8-3+.
What are the key properties of 2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid?
2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid has a molecular weight of 404.46 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid is sourced from PubChem (CID 176907777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).