4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid

C22H24O7 — CID 175058461

IUPAC4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid
SMILESCOc1ccc(C=Cc2cc(OC)cc(OC)c2COC(=O)CCC(=O)O)cc1
InChIInChI=1S/C22H24O7/c1-26-17-8-5-15(6-9-17)4-7-16-12-18(27-2)13-20(28-3)19(16)14-29-22(25)11-10-21(23)24/h4-9,12-13H,10-11,14H2,1-3H3,(H,23,24)
InChIKeyBJALTLJZNMCLIR-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.79
Rot. Bonds10

About 4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid

4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid (PubChem CID 175058461) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid
PubChem CID175058461
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid
SMILESCOc1ccc(C=Cc2cc(OC)cc(OC)c2COC(=O)CCC(=O)O)cc1
InChIInChI=1S/C22H24O7/c1-26-17-8-5-15(6-9-17)4-7-16-12-18(27-2)13-20(28-3)19(16)14-29-22(25)11-10-21(23)24/h4-9,12-13H,10-11,14H2,1-3H3,(H,23,24)
InChIKeyBJALTLJZNMCLIR-UHFFFAOYSA-N
XLogP3.79
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-N-phenylacetamide
CID 175294249
4-chloro-N-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-N-phenylbutanamide
CID 175294279
1-[(E)-2-(4-chlorophenyl)ethenyl]-3,5-dimethoxy-2-[(4-methoxyphenyl)methyl]benzene
CID 175647412
3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-ethylprop-2-enamide
CID 174654961
2-bromo-1,5-dimethoxy-3-[2-(4-methoxyphenyl)ethenyl]benzene
CID 68729529
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid
CID 14545006
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
(E)-N-butyl-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 71495784
5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 18991498
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid (CID 175058461) is 4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid is COc1ccc(C=Cc2cc(OC)cc(OC)c2COC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid?
The InChIKey is BJALTLJZNMCLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O7/c1-26-17-8-5-15(6-9-17)4-7-16-12-18(27-2)13-20(28-3)19(16)14-29-22(25)11-10-21(23)24/h4-9,12-13H,10-11,14H2,1-3H3,(H,23,24).
What are the key properties of 4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid?
4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid has a molecular weight of 400.43 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 175058461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).