3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid

C24H22O6 — CID 70597728

IUPAC3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid
SMILESCCCc1c(Oc2cccc(Oc3cccc(C(=O)O)c3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H22O6/c1-3-6-21-22(12-11-20(15(2)25)23(21)26)30-19-10-5-9-18(14-19)29-17-8-4-7-16(13-17)24(27)28/h4-5,7-14,26H,3,6H2,1-2H3,(H,27,28)
InChIKeyXFUJYYLYFWZBMC-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.83
Rot. Bonds8

About 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid

3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid (PubChem CID 70597728) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid
PubChem CID70597728
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid
SMILESCCCc1c(Oc2cccc(Oc3cccc(C(=O)O)c3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H22O6/c1-3-6-21-22(12-11-20(15(2)25)23(21)26)30-19-10-5-9-18(14-19)29-17-8-4-7-16(13-17)24(27)28/h4-5,7-14,26H,3,6H2,1-2H3,(H,27,28)
InChIKeyXFUJYYLYFWZBMC-UHFFFAOYSA-N
XLogP5.83
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[3-(4-aminophenoxy)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089146
3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid
CID 59599512
2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
CID 11167836
(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 13019317
2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid
CID 14628045
4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]benzoic acid
CID 15682696
3-(4-acetyl-2-fluorophenoxy)benzoic acid
CID 61395599
(2-hydroxy-4-methoxy-3-propylphenyl)-phenylmethanone
CID 86122742
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
1-(4-hexan-3-yloxy-2-hydroxy-3-propylphenyl)ethanone
CID 57258808
(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019320

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid?
The IUPAC name of 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid (CID 70597728) is 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid.
What is the SMILES notation for 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid?
The canonical SMILES for 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid is CCCc1c(Oc2cccc(Oc3cccc(C(=O)O)c3)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid?
The InChIKey is XFUJYYLYFWZBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6/c1-3-6-21-22(12-11-20(15(2)25)23(21)26)30-19-10-5-9-18(14-19)29-17-8-4-7-16(13-17)24(27)28/h4-5,7-14,26H,3,6H2,1-2H3,(H,27,28).
What are the key properties of 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid?
3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid has a molecular weight of 406.43 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid is sourced from PubChem (CID 70597728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).