4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid

C18H22O10 — CID 14545006

IUPAC4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid
SMILESCOc1cc(COC(=O)CCC(=O)O)c(OC)cc1COC(=O)CCC(=O)O
InChIInChI=1S/C18H22O10/c1-25-13-7-12(10-28-18(24)6-4-16(21)22)14(26-2)8-11(13)9-27-17(23)5-3-15(19)20/h7-8H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZFOHAWAFBMIYOR-UHFFFAOYSA-N
MW398.36 g/mol
LogP1.52
Rot. Bonds12

About 4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid

4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid (PubChem CID 14545006) has the molecular formula C18H22O10 and a molecular weight of 398.36 g/mol. Its IUPAC name is 4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid
PubChem CID14545006
Molecular FormulaC18H22O10
Molecular Weight398.36 g/mol
Exact Mass398.12
IUPAC Name4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid
SMILESCOc1cc(COC(=O)CCC(=O)O)c(OC)cc1COC(=O)CCC(=O)O
InChIInChI=1S/C18H22O10/c1-25-13-7-12(10-28-18(24)6-4-16(21)22)14(26-2)8-11(13)9-27-17(23)5-3-15(19)20/h7-8H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZFOHAWAFBMIYOR-UHFFFAOYSA-N
XLogP1.52
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate
CID 11201129
2-[2,5-dimethoxy-4-(methoxymethyl)phenyl]acetic acid
CID 117353062
(5-fluoro-2-methoxyphenyl)methyl 3-aminopropanoate
CID 94260078
10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid
CID 130416701
4-[(2,4-difluorophenyl)methoxy]-4-oxobutanoic acid
CID 2843712
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
2-(4,5-diamino-2-methoxyphenyl)acetic acid
CID 171010739
1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate
CID 101230772
4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate
CID 91702955
4-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methoxy]-4-oxobutanoic acid
CID 175058461
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717
4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid
CID 22894239

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid (CID 14545006) is 4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid is COc1cc(COC(=O)CCC(=O)O)c(OC)cc1COC(=O)CCC(=O)O.
What is the InChIKey of 4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid?
The InChIKey is ZFOHAWAFBMIYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O10/c1-25-13-7-12(10-28-18(24)6-4-16(21)22)14(26-2)8-11(13)9-27-17(23)5-3-15(19)20/h7-8H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid?
4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid has a molecular weight of 398.36 g/mol, XLogP of 1.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 14545006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).