2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid

C18H18O7 — CID 54022503

IUPAC2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)Oc2ccc(CC(=O)O)cc2OC)ccc1O
InChIInChI=1S/C18H18O7/c1-23-15-7-12(3-5-13(15)19)10-18(22)25-14-6-4-11(9-17(20)21)8-16(14)24-2/h3-8,19H,9-10H2,1-2H3,(H,20,21)
InChIKeyKZXHBEOTUZWSNB-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.18
Rot. Bonds7

About 2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid

2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid (PubChem CID 54022503) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
PubChem CID54022503
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)Oc2ccc(CC(=O)O)cc2OC)ccc1O
InChIInChI=1S/C18H18O7/c1-23-15-7-12(3-5-13(15)19)10-18(22)25-14-6-4-11(9-17(20)21)8-16(14)24-2/h3-8,19H,9-10H2,1-2H3,(H,20,21)
InChIKeyKZXHBEOTUZWSNB-UHFFFAOYSA-N
XLogP2.18
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid
CID 59499467
methoxymethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 121224875
[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate
CID 67633588
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate
CID 89045538
2-phenoxyethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 134231770
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid (CID 54022503) is 2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid is COc1cc(CC(=O)Oc2ccc(CC(=O)O)cc2OC)ccc1O.
What is the InChIKey of 2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid?
The InChIKey is KZXHBEOTUZWSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-23-15-7-12(3-5-13(15)19)10-18(22)25-14-6-4-11(9-17(20)21)8-16(14)24-2/h3-8,19H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid?
2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid has a molecular weight of 346.34 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 54022503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).