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

C20H22O6 — CID 14523488

IUPAC4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxybenzoic acid
SMILESCCCc1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(C)=O)c1O
InChIInChI=1S/C20H22O6/c1-4-5-16-17(9-8-15(12(2)21)19(16)22)26-11-14-7-6-13(20(23)24)10-18(14)25-3/h6-10,22H,4-5,11H2,1-3H3,(H,23,24)
InChIKeyMEFWFXABOHRJQY-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.83
Rot. Bonds8

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

4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxybenzoic acid (PubChem CID 14523488) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxybenzoic acid
PubChem CID14523488
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxybenzoic acid
SMILESCCCc1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(C)=O)c1O
InChIInChI=1S/C20H22O6/c1-4-5-16-17(9-8-15(12(2)21)19(16)22)26-11-14-7-6-13(20(23)24)10-18(14)25-3/h6-10,22H,4-5,11H2,1-3H3,(H,23,24)
InChIKeyMEFWFXABOHRJQY-UHFFFAOYSA-N
XLogP3.83
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.83
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-propylphenoxy)methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxybenzoic acid (CID 14523488) is 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxybenzoic acid is CCCc1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxybenzoic acid?
The InChIKey is MEFWFXABOHRJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-4-5-16-17(9-8-15(12(2)21)19(16)22)26-11-14-7-6-13(20(23)24)10-18(14)25-3/h6-10,22H,4-5,11H2,1-3H3,(H,23,24).
What are the key properties of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxybenzoic acid?
4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxybenzoic acid has a molecular weight of 358.39 g/mol, XLogP of 3.83, 8 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-propylphenoxy)methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14523488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).