5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid

C24H26O9 — CID 59499467

IUPAC5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid
SMILESCOc1cc(CC(=O)CC(=O)Cc2ccc(OC(=O)CCCC(=O)O)c(OC)c2)ccc1O
InChIInChI=1S/C24H26O9/c1-31-21-12-15(6-8-19(21)27)10-17(25)14-18(26)11-16-7-9-20(22(13-16)32-2)33-24(30)5-3-4-23(28)29/h6-9,12-13,27H,3-5,10-11,14H2,1-2H3,(H,28,29)
InChIKeyDRMPMYKXELSXDW-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.88
Rot. Bonds13

About 5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid

5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid (PubChem CID 59499467) has the molecular formula C24H26O9 and a molecular weight of 458.46 g/mol. Its IUPAC name is 5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid
PubChem CID59499467
Molecular FormulaC24H26O9
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid
SMILESCOc1cc(CC(=O)CC(=O)Cc2ccc(OC(=O)CCCC(=O)O)c(OC)c2)ccc1O
InChIInChI=1S/C24H26O9/c1-31-21-12-15(6-8-19(21)27)10-17(25)14-18(26)11-16-7-9-20(22(13-16)32-2)33-24(30)5-3-4-23(28)29/h6-9,12-13,27H,3-5,10-11,14H2,1-2H3,(H,28,29)
InChIKeyDRMPMYKXELSXDW-UHFFFAOYSA-N
XLogP2.88
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
CID 54022503
4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid
CID 22894239
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol;nonanoic acid
CID 155414838
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate
CID 67633588
6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid
CID 57034578
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid (CID 59499467) is 5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid is COc1cc(CC(=O)CC(=O)Cc2ccc(OC(=O)CCCC(=O)O)c(OC)c2)ccc1O.
What is the InChIKey of 5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid?
The InChIKey is DRMPMYKXELSXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O9/c1-31-21-12-15(6-8-19(21)27)10-17(25)14-18(26)11-16-7-9-20(22(13-16)32-2)33-24(30)5-3-4-23(28)29/h6-9,12-13,27H,3-5,10-11,14H2,1-2H3,(H,28,29).
What are the key properties of 5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid?
5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid has a molecular weight of 458.46 g/mol, XLogP of 2.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 59499467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).