4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid

C18H18O6 — CID 14523564

IUPAC4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1COc1ccc(C(C)=O)c(O)c1C
InChIInChI=1S/C18H18O6/c1-10-15(7-6-14(11(2)19)17(10)20)24-9-13-5-4-12(18(21)22)8-16(13)23-3/h4-8,20H,9H2,1-3H3,(H,21,22)
InChIKeyYIUAWLKAZZBXAB-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.19
Rot. Bonds6

About 4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid

4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid (PubChem CID 14523564) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid
PubChem CID14523564
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1COc1ccc(C(C)=O)c(O)c1C
InChIInChI=1S/C18H18O6/c1-10-15(7-6-14(11(2)19)17(10)20)24-9-13-5-4-12(18(21)22)8-16(13)23-3/h4-8,20H,9H2,1-3H3,(H,21,22)
InChIKeyYIUAWLKAZZBXAB-UHFFFAOYSA-N
XLogP3.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid (CID 14523564) is 4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1COc1ccc(C(C)=O)c(O)c1C.
What is the InChIKey of 4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid?
The InChIKey is YIUAWLKAZZBXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-10-15(7-6-14(11(2)19)17(10)20)24-9-13-5-4-12(18(21)22)8-16(13)23-3/h4-8,20H,9H2,1-3H3,(H,21,22).
What are the key properties of 4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid?
4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid has a molecular weight of 330.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14523564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).