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

C19H19BrO5 — CID 14523486

IUPAC4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid
SMILESCCCc1c(OCc2ccc(C(=O)O)c(Br)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C19H19BrO5/c1-3-4-15-17(8-7-13(11(2)21)18(15)22)25-10-12-5-6-14(19(23)24)16(20)9-12/h5-9,22H,3-4,10H2,1-2H3,(H,23,24)
InChIKeyZJRYYRGHQYOJOS-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.59
Rot. Bonds7

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

4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid (PubChem CID 14523486) has the molecular formula C19H19BrO5 and a molecular weight of 407.26 g/mol. Its IUPAC name is 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid.

Molecular Properties

Compound Name4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid
PubChem CID14523486
Molecular FormulaC19H19BrO5
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid
SMILESCCCc1c(OCc2ccc(C(=O)O)c(Br)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C19H19BrO5/c1-3-4-15-17(8-7-13(11(2)21)18(15)22)25-10-12-5-6-14(19(23)24)16(20)9-12/h5-9,22H,3-4,10H2,1-2H3,(H,23,24)
InChIKeyZJRYYRGHQYOJOS-UHFFFAOYSA-N
XLogP4.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid?
The IUPAC name of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid (CID 14523486) is 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid.
What is the SMILES notation for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid?
The canonical SMILES for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid is CCCc1c(OCc2ccc(C(=O)O)c(Br)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid?
The InChIKey is ZJRYYRGHQYOJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO5/c1-3-4-15-17(8-7-13(11(2)21)18(15)22)25-10-12-5-6-14(19(23)24)16(20)9-12/h5-9,22H,3-4,10H2,1-2H3,(H,23,24).
What are the key properties of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid?
4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid has a molecular weight of 407.26 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid is sourced from PubChem (CID 14523486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).