4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid

C20H21BrO6 — CID 14523490

IUPAC4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid
SMILESCCCc1c(OCc2cc(Br)c(C(=O)O)cc2OC)ccc(C(C)=O)c1O
InChIInChI=1S/C20H21BrO6/c1-4-5-14-17(7-6-13(11(2)22)19(14)23)27-10-12-8-16(21)15(20(24)25)9-18(12)26-3/h6-9,23H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyYDNNNNAETURJFL-UHFFFAOYSA-N
MW437.29 g/mol
LogP4.60
Rot. Bonds8

About 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid

4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid (PubChem CID 14523490) has the molecular formula C20H21BrO6 and a molecular weight of 437.29 g/mol. Its IUPAC name is 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid
PubChem CID14523490
Molecular FormulaC20H21BrO6
Molecular Weight437.29 g/mol
Exact Mass436.05
IUPAC Name4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid
SMILESCCCc1c(OCc2cc(Br)c(C(=O)O)cc2OC)ccc(C(C)=O)c1O
InChIInChI=1S/C20H21BrO6/c1-4-5-14-17(7-6-13(11(2)22)19(14)23)27-10-12-8-16(21)15(20(24)25)9-18(12)26-3/h6-9,23H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyYDNNNNAETURJFL-UHFFFAOYSA-N
XLogP4.60
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.60
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]-2-bromo-5-methoxybenzoic acid?
The IUPAC name of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid (CID 14523490) is 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid.
What is the SMILES notation for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid?
The canonical SMILES for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid is CCCc1c(OCc2cc(Br)c(C(=O)O)cc2OC)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid?
The InChIKey is YDNNNNAETURJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO6/c1-4-5-14-17(7-6-13(11(2)22)19(14)23)27-10-12-8-16(21)15(20(24)25)9-18(12)26-3/h6-9,23H,4-5,10H2,1-3H3,(H,24,25).
What are the key properties of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid?
4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid has a molecular weight of 437.29 g/mol, XLogP of 4.60, 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]-2-bromo-5-methoxybenzoic acid is sourced from PubChem (CID 14523490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).