2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid

C24H28O8 — CID 3657660

IUPAC2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(Cc1ccc(OC)c(OC)c1)=C(Cc1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C24H28O8/c1-6-32-24(27)18(12-16-8-10-20(29-3)22(14-16)31-5)17(23(25)26)11-15-7-9-19(28-2)21(13-15)30-4/h7-10,13-14H,6,11-12H2,1-5H3,(H,25,26)
InChIKeyLZLZLVQMXFQGGI-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.45
Rot. Bonds11

About 2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid

2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid (PubChem CID 3657660) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid
PubChem CID3657660
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(Cc1ccc(OC)c(OC)c1)=C(Cc1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C24H28O8/c1-6-32-24(27)18(12-16-8-10-20(29-3)22(14-16)31-5)17(23(25)26)11-15-7-9-19(28-2)21(13-15)30-4/h7-10,13-14H,6,11-12H2,1-5H3,(H,25,26)
InChIKeyLZLZLVQMXFQGGI-UHFFFAOYSA-N
XLogP3.45
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
CID 82352130
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
2-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)ethanone
CID 60919062
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-one
CID 61055069
ethyl 2-[4-methoxy-3-[3-(methylamino)propoxy]phenyl]acetate
CID 58870370
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
ethyl (2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2,3-dimethylbutanoate
CID 95980819

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid (CID 3657660) is 2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid is CCOC(=O)C(Cc1ccc(OC)c(OC)c1)=C(Cc1ccc(OC)c(OC)c1)C(=O)O.
What is the InChIKey of 2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid?
The InChIKey is LZLZLVQMXFQGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O8/c1-6-32-24(27)18(12-16-8-10-20(29-3)22(14-16)31-5)17(23(25)26)11-15-7-9-19(28-2)21(13-15)30-4/h7-10,13-14H,6,11-12H2,1-5H3,(H,25,26).
What are the key properties of 2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid?
2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid has a molecular weight of 444.48 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3,4-dimethoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 3657660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).